REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3h1q_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXELEQKL NLLNDLIVRE IVNPLPPPYK VGVDLGTADI VLVVTDQEGI DATA SEQUENCE PVAGALKWAS VVKDGLVVDY IGAIQIVREL KAKVERLLGS ELFQAATAIP DATA SEQUENCE PGTVGRNAEA CGHVVAGAGL ELVTLVDEPV AAARALGIND GIVVDIGGGT DATA SEQUENCE TGIAVIEKGK ITATFDEPTG GTHLSLVLAG SYKIPFEEAE TIKKDFSRHR DATA SEQUENCE EIXRVVRPVI EKXALIVKEV IKNYDQTLPV YVVGGTAYLT GFSEEFSRFL DATA SEQUENCE GKEVQVPIHP LLVTPLGIAL FG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.609 174.600 0.014 0.000 1.055 -2 S CA 0.000 58.213 58.200 0.022 0.000 1.107 -2 S CB 0.000 63.211 63.200 0.019 0.000 0.593 -1 N N 2.317 121.022 118.700 0.009 0.000 2.279 -1 N HA 0.624 5.364 4.740 0.000 0.000 0.226 -1 N C 0.291 175.802 175.510 0.002 0.000 1.126 -1 N CA 0.356 53.407 53.050 0.001 0.000 0.846 -1 N CB 0.840 39.320 38.487 -0.010 0.000 1.050 -1 N HN 0.613 nan 8.380 nan 0.000 0.502 3 L N 1.477 122.699 121.223 -0.002 0.000 2.093 3 L HA 0.170 4.510 4.340 0.000 0.000 0.208 3 L C 2.265 179.142 176.870 0.011 0.000 1.085 3 L CA 3.244 58.082 54.840 -0.004 0.000 0.755 3 L CB -0.095 41.954 42.059 -0.016 0.000 0.904 3 L HN 0.600 nan 8.230 nan 0.000 0.435 4 E N -0.770 119.440 120.200 0.017 0.000 2.051 4 E HA -0.276 4.074 4.350 0.000 0.000 0.192 4 E C 2.100 178.724 176.600 0.040 0.000 0.991 4 E CA 1.634 58.052 56.400 0.030 0.000 0.799 4 E CB -0.131 29.584 29.700 0.024 0.000 0.748 4 E HN 0.716 nan 8.360 nan 0.000 0.449 5 Q N 0.303 120.119 119.800 0.027 0.000 2.096 5 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 5 Q C 2.196 178.209 176.000 0.022 0.000 0.982 5 Q CA 1.367 57.186 55.803 0.025 0.000 0.850 5 Q CB -0.125 28.622 28.738 0.015 0.000 0.901 5 Q HN 0.160 nan 8.270 nan 0.000 0.422 6 K N 0.750 121.159 120.400 0.015 0.000 1.991 6 K HA -0.155 4.165 4.320 0.000 0.000 0.212 6 K C 2.114 178.721 176.600 0.012 0.000 1.049 6 K CA 1.329 57.621 56.287 0.007 0.000 0.932 6 K CB -0.205 32.295 32.500 -0.000 0.000 0.717 6 K HN 0.130 nan 8.250 nan 0.000 0.441 7 L N 1.002 122.246 121.223 0.034 0.000 2.046 7 L HA -0.221 4.119 4.340 0.000 0.000 0.208 7 L C 2.227 179.139 176.870 0.068 0.000 1.077 7 L CA 0.927 55.803 54.840 0.059 0.000 0.747 7 L CB -0.506 41.613 42.059 0.100 0.000 0.896 7 L HN 0.253 nan 8.230 nan 0.000 0.432 8 N N 0.161 118.935 118.700 0.123 0.000 2.120 8 N HA -0.193 4.547 4.740 0.000 0.000 0.188 8 N C 1.768 177.266 175.510 -0.020 0.000 1.024 8 N CA 1.237 54.349 53.050 0.102 0.000 0.852 8 N CB -0.259 38.302 38.487 0.122 0.000 1.003 8 N HN 0.154 nan 8.380 nan 0.000 0.424 9 L N 0.707 121.925 121.223 -0.008 0.000 2.017 9 L HA -0.052 4.288 4.340 0.000 0.000 0.208 9 L C 2.103 178.941 176.870 -0.052 0.000 1.073 9 L CA 1.308 56.133 54.840 -0.025 0.000 0.745 9 L CB -0.906 41.144 42.059 -0.015 0.000 0.894 9 L HN 0.149 nan 8.230 nan 0.000 0.432 10 L N 0.068 121.259 121.223 -0.054 0.000 2.083 10 L HA -0.206 4.134 4.340 0.000 0.000 0.209 10 L C 2.216 179.027 176.870 -0.099 0.000 1.083 10 L CA 2.162 56.963 54.840 -0.064 0.000 0.752 10 L CB -1.006 41.025 42.059 -0.047 0.000 0.899 10 L HN 0.584 nan 8.230 nan 0.000 0.433 11 N N -0.744 117.849 118.700 -0.178 0.000 2.166 11 N HA -0.249 4.491 4.740 0.000 0.000 0.186 11 N C 1.661 177.072 175.510 -0.165 0.000 1.019 11 N CA 1.695 54.583 53.050 -0.269 0.000 0.856 11 N CB -0.199 37.811 38.487 -0.795 0.000 0.993 11 N HN 0.460 nan 8.380 nan 0.000 0.426 12 D N -0.528 119.793 120.400 -0.132 0.000 2.097 12 D HA -0.036 4.604 4.640 0.000 0.000 0.197 12 D C 1.963 178.230 176.300 -0.054 0.000 0.984 12 D CA 0.778 54.734 54.000 -0.074 0.000 0.826 12 D CB -0.054 40.715 40.800 -0.052 0.000 0.973 12 D HN 0.258 nan 8.370 nan 0.000 0.460 13 L N 0.099 121.287 121.223 -0.058 0.000 1.990 13 L HA -0.210 4.130 4.340 0.000 0.000 0.213 13 L C 2.467 179.307 176.870 -0.050 0.000 1.072 13 L CA 0.953 55.762 54.840 -0.053 0.000 0.755 13 L CB -0.544 41.479 42.059 -0.060 0.000 0.889 13 L HN 0.155 nan 8.230 nan 0.000 0.432 14 I N -0.852 119.685 120.570 -0.055 0.000 2.076 14 I HA -0.286 3.884 4.170 0.000 0.000 0.237 14 I C 2.466 178.566 176.117 -0.028 0.000 1.059 14 I CA 1.362 62.633 61.300 -0.047 0.000 1.317 14 I CB -0.323 37.646 38.000 -0.052 0.000 1.037 14 I HN -0.029 nan 8.210 nan 0.000 0.398 15 V N 0.814 120.715 119.914 -0.021 0.000 2.407 15 V HA -0.198 3.922 4.120 0.000 0.000 0.248 15 V C 2.128 178.223 176.094 0.002 0.000 1.055 15 V CA 1.715 64.018 62.300 0.005 0.000 1.049 15 V CB -0.680 31.151 31.823 0.014 0.000 0.662 15 V HN 0.385 nan 8.190 nan 0.000 0.455 16 R N -0.247 120.246 120.500 -0.011 0.000 2.359 16 R HA 0.167 4.507 4.340 0.000 0.000 0.231 16 R C 0.045 176.337 176.300 -0.012 0.000 0.913 16 R CA -0.048 56.047 56.100 -0.009 0.000 1.075 16 R CB -0.078 30.214 30.300 -0.013 0.000 1.087 16 R HN 0.600 nan 8.270 nan 0.000 0.515 17 E N 1.656 121.845 120.200 -0.017 0.000 2.252 17 E HA -0.189 4.161 4.350 0.000 0.000 0.218 17 E C 0.032 176.618 176.600 -0.024 0.000 1.253 17 E CA 0.821 57.209 56.400 -0.021 0.000 0.705 17 E CB -1.672 28.020 29.700 -0.013 0.000 1.172 17 E HN 0.533 nan 8.360 nan 0.000 0.369 18 I N -2.947 117.605 120.570 -0.030 0.000 3.206 18 I HA 0.763 4.933 4.170 0.000 0.000 0.313 18 I C 0.152 176.243 176.117 -0.043 0.000 1.103 18 I CA -1.195 60.086 61.300 -0.031 0.000 0.985 18 I CB 2.165 40.150 38.000 -0.025 0.000 1.240 18 I HN -0.061 nan 8.210 nan 0.000 0.464 19 V N 0.488 120.375 119.914 -0.044 0.000 3.046 19 V HA 0.608 4.728 4.120 0.000 0.000 0.316 19 V C -0.881 175.185 176.094 -0.048 0.000 1.104 19 V CA -0.625 61.639 62.300 -0.060 0.000 1.006 19 V CB 1.667 33.447 31.823 -0.071 0.000 1.058 19 V HN 0.914 nan 8.190 nan 0.000 0.440 20 N N 3.224 121.889 118.700 -0.058 0.000 2.707 20 N HA 0.475 5.215 4.740 0.000 0.000 0.235 20 N C -2.300 173.197 175.510 -0.021 0.000 1.028 20 N CA -2.384 50.645 53.050 -0.034 0.000 0.906 20 N CB 1.228 39.695 38.487 -0.034 0.000 1.131 20 N HN 0.657 nan 8.380 nan 0.000 0.509 21 P HA 0.008 nan 4.420 nan 0.000 0.238 21 P C -0.542 176.795 177.300 0.062 0.000 1.649 21 P CA -0.166 62.950 63.100 0.027 0.000 0.960 21 P CB -0.182 31.531 31.700 0.022 0.000 1.911 22 L N 3.477 124.754 121.223 0.090 0.000 2.395 22 L HA 0.389 4.729 4.340 0.000 0.000 0.269 22 L C -1.564 175.432 176.870 0.211 0.000 1.133 22 L CA -1.931 52.983 54.840 0.124 0.000 0.812 22 L CB -0.196 41.931 42.059 0.115 0.000 1.125 22 L HN 0.092 nan 8.230 nan 0.000 0.452 23 P HA 0.215 nan 4.420 nan 0.000 0.272 23 P C -2.672 174.548 177.300 -0.133 0.000 1.223 23 P CA -1.160 61.954 63.100 0.024 0.000 0.784 23 P CB -0.068 31.622 31.700 -0.018 0.000 0.923 24 P HA 0.201 nan 4.420 nan 0.000 0.274 24 P C -2.129 174.931 177.300 -0.399 0.000 1.260 24 P CA -0.940 61.608 63.100 -0.921 0.000 0.793 24 P CB -1.295 29.925 31.700 -0.800 0.000 1.048 25 P HA 0.194 nan 4.420 nan 0.000 0.278 25 P C -1.181 175.931 177.300 -0.312 0.000 1.238 25 P CA 0.118 63.003 63.100 -0.358 0.000 0.794 25 P CB 0.322 31.927 31.700 -0.160 0.000 0.955 26 Y N 0.197 120.491 120.300 -0.010 0.000 2.519 26 Y HA 0.504 5.054 4.550 0.000 0.000 0.324 26 Y C 1.096 176.990 175.900 -0.010 0.000 1.214 26 Y CA -0.626 57.467 58.100 -0.011 0.000 1.260 26 Y CB 1.299 39.754 38.460 -0.009 0.000 1.311 26 Y HN 0.173 nan 8.280 nan 0.000 0.505 27 K N 0.843 121.356 120.400 0.189 0.000 2.378 27 K HA 0.740 5.060 4.320 0.000 0.000 0.252 27 K C -1.666 174.977 176.600 0.071 0.000 0.931 27 K CA -0.812 55.531 56.287 0.093 0.000 0.794 27 K CB 2.584 35.115 32.500 0.053 0.000 1.181 27 K HN 0.339 nan 8.250 nan 0.000 0.425 28 V N 0.793 120.741 119.914 0.057 0.000 2.789 28 V HA 0.694 4.814 4.120 0.000 0.000 0.311 28 V C -0.228 175.888 176.094 0.036 0.000 1.073 28 V CA -0.828 61.492 62.300 0.034 0.000 0.921 28 V CB 2.163 34.006 31.823 0.032 0.000 1.009 28 V HN 0.953 nan 8.190 nan 0.000 0.426 29 G N 2.038 110.851 108.800 0.022 0.000 2.701 29 G HA2 0.657 4.617 3.960 0.000 0.000 0.300 29 G HA3 0.657 4.617 3.960 0.000 0.000 0.300 29 G C -1.682 173.219 174.900 0.002 0.000 1.410 29 G CA -0.488 44.627 45.100 0.025 0.000 1.014 29 G HN 0.561 nan 8.290 nan 0.000 0.509 30 V N 2.126 122.039 119.914 -0.002 0.000 2.495 30 V HA 0.510 4.630 4.120 0.000 0.000 0.298 30 V C -0.957 175.126 176.094 -0.018 0.000 1.031 30 V CA -0.846 61.445 62.300 -0.015 0.000 0.871 30 V CB 1.913 33.729 31.823 -0.013 0.000 0.988 30 V HN 0.782 nan 8.190 nan 0.000 0.432 31 D N 4.511 124.895 120.400 -0.028 0.000 2.425 31 D HA 0.398 5.038 4.640 0.000 0.000 0.240 31 D C -1.265 175.018 176.300 -0.029 0.000 1.080 31 D CA -0.428 53.556 54.000 -0.028 0.000 0.836 31 D CB 1.900 42.683 40.800 -0.029 0.000 1.125 31 D HN 0.265 nan 8.370 nan 0.000 0.525 32 L N 3.701 124.913 121.223 -0.017 0.000 2.257 32 L HA 0.614 4.954 4.340 0.000 0.000 0.290 32 L C 0.953 177.823 176.870 -0.001 0.000 1.044 32 L CA -0.045 54.791 54.840 -0.007 0.000 0.810 32 L CB 1.687 43.750 42.059 0.007 0.000 1.193 32 L HN 0.488 nan 8.230 nan 0.000 0.425 33 G N -0.058 108.744 108.800 0.003 0.000 2.730 33 G HA2 0.437 4.397 3.960 0.000 0.000 0.289 33 G HA3 0.437 4.397 3.960 0.000 0.000 0.289 33 G C 0.622 175.545 174.900 0.040 0.000 1.341 33 G CA 0.174 45.285 45.100 0.018 0.000 0.932 33 G HN 0.518 nan 8.290 nan 0.000 0.481 34 T N -3.194 111.392 114.554 0.053 0.000 3.155 34 T HA 0.264 4.614 4.350 0.000 0.000 0.264 34 T C 1.417 176.181 174.700 0.107 0.000 1.160 34 T CA 1.928 64.072 62.100 0.073 0.000 1.075 34 T CB 0.069 68.982 68.868 0.075 0.000 0.921 34 T HN 1.157 nan 8.240 nan 0.000 0.533 35 A N 0.560 123.452 122.820 0.119 0.000 2.189 35 A HA 0.491 4.811 4.320 0.000 0.000 0.177 35 A C -0.042 177.671 177.584 0.215 0.000 1.745 35 A CA 0.264 52.422 52.037 0.202 0.000 1.284 35 A CB 0.710 19.861 19.000 0.252 0.000 1.508 35 A HN 0.686 nan 8.150 nan 0.000 0.440 36 D N -2.045 118.387 120.400 0.052 0.000 2.665 36 D HA 0.602 5.242 4.640 0.000 0.000 0.287 36 D C -1.002 175.227 176.300 -0.119 0.000 1.266 36 D CA -0.432 53.493 54.000 -0.125 0.000 0.830 36 D CB 1.047 41.558 40.800 -0.481 0.000 1.356 36 D HN 0.060 nan 8.370 nan 0.000 0.437 37 I N 0.365 120.835 120.570 -0.168 0.000 2.498 37 I HA 0.518 4.688 4.170 0.000 0.000 0.290 37 I C -1.045 174.980 176.117 -0.154 0.000 1.032 37 I CA -1.194 60.036 61.300 -0.117 0.000 1.073 37 I CB 2.136 40.090 38.000 -0.078 0.000 1.251 37 I HN 0.246 nan 8.210 nan 0.000 0.426 38 V N 6.503 126.347 119.914 -0.116 0.000 2.540 38 V HA 0.440 4.560 4.120 0.000 0.000 0.302 38 V C -0.424 175.625 176.094 -0.076 0.000 1.035 38 V CA -0.673 61.558 62.300 -0.115 0.000 0.873 38 V CB 2.187 33.946 31.823 -0.106 0.000 0.992 38 V HN 0.464 nan 8.190 nan 0.000 0.428 39 L N 5.427 126.606 121.223 -0.074 0.000 2.322 39 L HA 0.829 5.169 4.340 0.000 0.000 0.279 39 L C -0.806 176.031 176.870 -0.055 0.000 1.036 39 L CA -0.046 54.762 54.840 -0.054 0.000 0.807 39 L CB 1.766 43.794 42.059 -0.052 0.000 1.226 39 L HN 0.489 nan 8.230 nan 0.000 0.433 40 V N 5.311 125.200 119.914 -0.043 0.000 2.532 40 V HA 0.362 4.482 4.120 0.000 0.000 0.294 40 V C -0.785 175.284 176.094 -0.042 0.000 1.036 40 V CA -0.646 61.628 62.300 -0.044 0.000 0.876 40 V CB 1.864 33.669 31.823 -0.030 0.000 1.012 40 V HN 0.487 nan 8.190 nan 0.000 0.432 41 V N 4.156 124.027 119.914 -0.072 0.000 2.394 41 V HA 0.779 4.899 4.120 0.000 0.000 0.282 41 V C 0.480 176.518 176.094 -0.094 0.000 1.031 41 V CA -0.177 62.066 62.300 -0.095 0.000 0.881 41 V CB 1.712 33.415 31.823 -0.199 0.000 0.982 41 V HN 1.007 nan 8.190 nan 0.000 0.451 42 T N 0.034 114.567 114.554 -0.035 0.000 2.888 42 T HA 0.556 4.906 4.350 0.000 0.000 0.288 42 T C -0.396 174.362 174.700 0.096 0.000 1.063 42 T CA -0.731 61.367 62.100 -0.003 0.000 1.010 42 T CB 2.127 70.997 68.868 0.005 0.000 1.214 42 T HN 0.693 nan 8.240 nan 0.000 0.533 43 D N 0.141 120.610 120.400 0.114 0.000 2.403 43 D HA 0.123 4.763 4.640 0.000 0.000 0.278 43 D C 1.164 177.513 176.300 0.082 0.000 1.230 43 D CA -0.265 53.838 54.000 0.172 0.000 1.062 43 D CB 0.158 41.033 40.800 0.125 0.000 1.119 43 D HN 0.454 nan 8.370 nan 0.000 0.557 44 Q N -0.749 119.076 119.800 0.041 0.000 2.119 44 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 44 Q C 1.232 177.225 176.000 -0.013 0.000 0.972 44 Q CA 1.152 56.957 55.803 0.003 0.000 0.847 44 Q CB -0.043 28.687 28.738 -0.014 0.000 0.903 44 Q HN 0.600 nan 8.270 nan 0.000 0.433 45 E N -0.726 119.469 120.200 -0.008 0.000 2.403 45 E HA 0.200 4.550 4.350 0.000 0.000 0.188 45 E C 0.824 177.412 176.600 -0.021 0.000 1.056 45 E CA 0.464 56.852 56.400 -0.020 0.000 0.892 45 E CB 0.236 29.927 29.700 -0.015 0.000 1.049 45 E HN 0.396 nan 8.360 nan 0.000 0.465 46 G N 1.672 110.463 108.800 -0.014 0.000 2.159 46 G HA2 -0.297 3.663 3.960 0.000 0.000 0.256 46 G HA3 -0.297 3.663 3.960 0.000 0.000 0.256 46 G C 0.285 175.178 174.900 -0.011 0.000 0.977 46 G CA -0.037 45.052 45.100 -0.018 0.000 0.652 46 G HN 0.351 nan 8.290 nan 0.000 0.531 47 I N 2.256 122.825 120.570 -0.001 0.000 2.517 47 I HA 0.185 4.355 4.170 0.000 0.000 0.285 47 I C -1.705 174.409 176.117 -0.005 0.000 1.106 47 I CA -1.910 59.390 61.300 -0.001 0.000 1.402 47 I CB 0.868 38.871 38.000 0.006 0.000 1.399 47 I HN -0.121 nan 8.210 nan 0.000 0.535 48 P HA -0.031 nan 4.420 nan 0.000 0.263 48 P C 0.448 177.716 177.300 -0.054 0.000 1.195 48 P CA 0.261 63.340 63.100 -0.036 0.000 0.762 48 P CB 0.811 32.490 31.700 -0.036 0.000 0.799 49 V N 2.688 122.545 119.914 -0.096 0.000 2.806 49 V HA 0.378 4.498 4.120 0.000 0.000 0.239 49 V C 0.829 176.821 176.094 -0.170 0.000 1.113 49 V CA 1.639 63.843 62.300 -0.159 0.000 1.137 49 V CB -0.077 31.551 31.823 -0.326 0.000 0.865 49 V HN 0.671 nan 8.190 nan 0.000 0.482 50 A N -1.284 121.436 122.820 -0.167 0.000 2.602 50 A HA 0.866 5.186 4.320 0.000 0.000 0.290 50 A C -0.494 177.029 177.584 -0.101 0.000 1.114 50 A CA 0.036 51.994 52.037 -0.131 0.000 0.683 50 A CB 1.616 20.524 19.000 -0.154 0.000 1.281 50 A HN 0.631 nan 8.150 nan 0.000 0.416 51 G N -1.337 107.413 108.800 -0.083 0.000 2.732 51 G HA2 0.829 4.789 3.960 0.000 0.000 0.296 51 G HA3 0.829 4.789 3.960 0.000 0.000 0.296 51 G C -0.908 173.950 174.900 -0.069 0.000 1.448 51 G CA 0.447 45.503 45.100 -0.074 0.000 0.911 51 G HN 2.042 nan 8.290 nan 0.000 0.528 52 A N 0.425 123.201 122.820 -0.074 0.000 2.566 52 A HA 0.945 5.265 4.320 0.000 0.000 0.292 52 A C -1.580 175.937 177.584 -0.112 0.000 1.112 52 A CA -0.756 51.233 52.037 -0.079 0.000 0.707 52 A CB 2.069 21.030 19.000 -0.065 0.000 1.302 52 A HN 1.795 nan 8.150 nan 0.000 0.409 53 L N 0.581 121.717 121.223 -0.145 0.000 2.505 53 L HA 0.715 5.055 4.340 0.000 0.000 0.266 53 L C -1.150 175.533 176.870 -0.312 0.000 0.954 53 L CA -0.512 54.173 54.840 -0.259 0.000 0.852 53 L CB 1.868 43.722 42.059 -0.341 0.000 1.282 53 L HN 0.759 nan 8.230 nan 0.000 0.403 54 K N 3.779 123.992 120.400 -0.312 0.000 2.221 54 K HA 0.492 4.812 4.320 0.000 0.000 0.258 54 K C -1.737 174.669 176.600 -0.322 0.000 0.944 54 K CA -0.210 55.938 56.287 -0.231 0.000 0.823 54 K CB 1.044 33.493 32.500 -0.085 0.000 1.113 54 K HN 0.478 nan 8.250 nan 0.000 0.431 55 W N 3.574 124.884 121.300 0.017 0.000 2.287 55 W HA 0.570 5.230 4.660 -0.000 0.000 0.313 55 W C -0.111 176.424 176.519 0.028 0.000 1.267 55 W CA 0.001 57.361 57.345 0.023 0.000 1.201 55 W CB 1.341 30.812 29.460 0.019 0.000 1.196 55 W HN 0.673 nan 8.180 nan 0.000 0.536 56 A N 1.796 124.765 122.820 0.248 0.000 2.601 56 A HA 0.432 4.752 4.320 0.000 0.000 0.303 56 A C -0.991 176.667 177.584 0.124 0.000 1.004 56 A CA -0.991 51.136 52.037 0.149 0.000 0.742 56 A CB 0.204 19.255 19.000 0.085 0.000 1.250 56 A HN 0.292 nan 8.150 nan 0.000 0.406 57 S N 1.837 117.602 115.700 0.109 0.000 2.592 57 S HA 0.359 4.829 4.470 0.000 0.000 0.305 57 S C 1.373 176.010 174.600 0.063 0.000 1.118 57 S CA 0.073 58.326 58.200 0.088 0.000 1.075 57 S CB 0.413 63.664 63.200 0.084 0.000 1.107 57 S HN 1.696 nan 8.310 nan 0.000 0.503 58 V N 1.062 121.009 119.914 0.054 0.000 2.992 58 V HA 0.217 4.337 4.120 0.000 0.000 0.250 58 V C 0.485 176.609 176.094 0.050 0.000 1.090 58 V CA 0.311 62.640 62.300 0.048 0.000 1.101 58 V CB -0.333 31.513 31.823 0.039 0.000 0.743 58 V HN 0.470 nan 8.190 nan 0.000 0.468 59 V N 1.592 121.533 119.914 0.046 0.000 2.417 59 V HA 0.527 4.647 4.120 0.000 0.000 0.291 59 V C -0.300 175.818 176.094 0.040 0.000 1.024 59 V CA -0.659 61.666 62.300 0.041 0.000 0.861 59 V CB 1.284 33.127 31.823 0.034 0.000 0.985 59 V HN 0.463 nan 8.190 nan 0.000 0.436 60 K N 3.344 123.764 120.400 0.035 0.000 2.463 60 K HA 0.300 4.620 4.320 0.000 0.000 0.255 60 K C -0.769 175.846 176.600 0.025 0.000 0.942 60 K CA -0.529 55.775 56.287 0.030 0.000 0.814 60 K CB 1.137 33.652 32.500 0.025 0.000 1.122 60 K HN 0.845 nan 8.250 nan 0.000 0.425 61 D N 3.777 124.192 120.400 0.025 0.000 2.810 61 D HA -0.212 4.428 4.640 0.000 0.000 0.224 61 D C 0.723 177.033 176.300 0.017 0.000 1.222 61 D CA 1.563 55.576 54.000 0.021 0.000 0.698 61 D CB -1.079 39.732 40.800 0.018 0.000 0.961 61 D HN 1.111 nan 8.370 nan 0.000 0.403 62 G N -1.988 106.823 108.800 0.017 0.000 2.196 62 G HA2 -0.165 3.795 3.960 0.000 0.000 0.268 62 G HA3 -0.165 3.795 3.960 0.000 0.000 0.268 62 G C 0.561 175.470 174.900 0.014 0.000 0.975 62 G CA 1.103 46.210 45.100 0.012 0.000 0.648 62 G HN 1.269 nan 8.290 nan 0.000 0.538 63 L N 0.471 121.706 121.223 0.020 0.000 2.282 63 L HA 0.835 5.175 4.340 0.000 0.000 0.288 63 L C 1.003 177.896 176.870 0.039 0.000 1.033 63 L CA -0.464 54.390 54.840 0.024 0.000 0.807 63 L CB 1.409 43.478 42.059 0.018 0.000 1.209 63 L HN 0.601 nan 8.230 nan 0.000 0.423 64 V N 5.287 125.235 119.914 0.056 0.000 2.180 64 V HA 0.018 4.138 4.120 0.000 0.000 0.238 64 V C 1.903 178.054 176.094 0.096 0.000 1.337 64 V CA 0.274 62.626 62.300 0.087 0.000 1.338 64 V CB -0.685 31.224 31.823 0.142 0.000 1.431 64 V HN 0.823 nan 8.190 nan 0.000 0.498 65 V N 1.882 121.837 119.914 0.068 0.000 2.220 65 V HA -0.266 3.854 4.120 0.000 0.000 0.250 65 V C 1.696 177.841 176.094 0.084 0.000 1.053 65 V CA 2.274 64.611 62.300 0.062 0.000 1.019 65 V CB -0.359 31.491 31.823 0.045 0.000 0.646 65 V HN 0.894 nan 8.190 nan 0.000 0.455 66 D N -1.046 119.400 120.400 0.077 0.000 2.671 66 D HA -0.025 4.615 4.640 0.000 0.000 0.228 66 D C 1.003 177.365 176.300 0.104 0.000 1.102 66 D CA -0.233 53.813 54.000 0.076 0.000 1.044 66 D CB -0.239 40.587 40.800 0.045 0.000 1.113 66 D HN 0.451 nan 8.370 nan 0.000 0.480 67 Y N 2.172 122.482 120.300 0.016 0.000 2.139 67 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 67 Y C 1.607 177.516 175.900 0.016 0.000 1.179 67 Y CA 1.641 59.752 58.100 0.018 0.000 1.161 67 Y CB -0.252 38.218 38.460 0.016 0.000 0.970 67 Y HN 0.310 nan 8.280 nan 0.000 0.511 68 I N 0.229 120.706 120.570 -0.154 0.000 2.286 68 I HA -0.115 4.055 4.170 0.000 0.000 0.245 68 I C 2.728 178.748 176.117 -0.161 0.000 1.104 68 I CA 1.614 62.770 61.300 -0.241 0.000 1.397 68 I CB -1.214 36.730 38.000 -0.094 0.000 1.072 68 I HN 0.329 nan 8.210 nan 0.000 0.417 69 G N -0.048 108.707 108.800 -0.075 0.000 2.459 69 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 69 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 69 G C 1.844 176.708 174.900 -0.060 0.000 1.183 69 G CA 0.981 46.053 45.100 -0.046 0.000 0.776 69 G HN 0.522 nan 8.290 nan 0.000 0.552 70 A N 1.148 123.933 122.820 -0.058 0.000 1.884 70 A HA -0.155 4.165 4.320 0.000 0.000 0.219 70 A C 2.410 179.937 177.584 -0.096 0.000 1.197 70 A CA 1.822 53.828 52.037 -0.052 0.000 0.637 70 A CB -0.529 18.465 19.000 -0.010 0.000 0.827 70 A HN 0.405 nan 8.150 nan 0.000 0.450 71 I N -0.658 119.796 120.570 -0.192 0.000 2.361 71 I HA -0.322 3.848 4.170 0.000 0.000 0.251 71 I C 2.746 178.799 176.117 -0.107 0.000 1.133 71 I CA 1.658 62.851 61.300 -0.178 0.000 1.413 71 I CB -0.806 37.022 38.000 -0.287 0.000 1.073 71 I HN 0.529 nan 8.210 nan 0.000 0.424 72 Q N 0.948 120.690 119.800 -0.096 0.000 1.993 72 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 72 Q C 2.429 178.403 176.000 -0.044 0.000 0.984 72 Q CA 1.545 57.312 55.803 -0.060 0.000 0.837 72 Q CB -0.117 28.593 28.738 -0.047 0.000 0.902 72 Q HN 0.490 nan 8.270 nan 0.000 0.423 73 I N 0.352 120.897 120.570 -0.041 0.000 2.127 73 I HA -0.294 3.876 4.170 0.000 0.000 0.241 73 I C 2.301 178.396 176.117 -0.037 0.000 1.075 73 I CA 1.076 62.357 61.300 -0.032 0.000 1.334 73 I CB -0.386 37.597 38.000 -0.028 0.000 1.040 73 I HN 0.072 nan 8.210 nan 0.000 0.405 74 V N 0.567 120.457 119.914 -0.040 0.000 2.392 74 V HA -0.299 3.821 4.120 0.000 0.000 0.249 74 V C 2.572 178.647 176.094 -0.032 0.000 1.059 74 V CA 1.866 64.144 62.300 -0.036 0.000 1.051 74 V CB -0.805 31.000 31.823 -0.031 0.000 0.658 74 V HN 0.376 nan 8.190 nan 0.000 0.455 75 R N -0.231 120.249 120.500 -0.034 0.000 2.120 75 R HA -0.161 4.179 4.340 0.000 0.000 0.234 75 R C 2.322 178.607 176.300 -0.024 0.000 1.123 75 R CA 1.594 57.677 56.100 -0.028 0.000 0.975 75 R CB -0.096 30.184 30.300 -0.032 0.000 0.866 75 R HN 0.700 nan 8.270 nan 0.000 0.446 76 E N 0.373 120.558 120.200 -0.025 0.000 2.006 76 E HA -0.204 4.146 4.350 0.000 0.000 0.192 76 E C 2.127 178.712 176.600 -0.025 0.000 0.993 76 E CA 1.288 57.675 56.400 -0.022 0.000 0.808 76 E CB -0.314 29.374 29.700 -0.020 0.000 0.764 76 E HN 0.279 nan 8.360 nan 0.000 0.449 77 L N 1.406 122.610 121.223 -0.032 0.000 2.010 77 L HA -0.284 4.056 4.340 0.000 0.000 0.219 77 L C 2.803 179.653 176.870 -0.034 0.000 1.077 77 L CA 1.662 56.479 54.840 -0.039 0.000 0.773 77 L CB -0.750 41.279 42.059 -0.049 0.000 0.892 77 L HN 0.121 nan 8.230 nan 0.000 0.436 78 K N 0.073 120.457 120.400 -0.028 0.000 2.074 78 K HA -0.240 4.080 4.320 0.000 0.000 0.209 78 K C 2.115 178.703 176.600 -0.020 0.000 1.048 78 K CA 1.639 57.913 56.287 -0.022 0.000 0.926 78 K CB -0.092 32.399 32.500 -0.015 0.000 0.713 78 K HN 0.350 nan 8.250 nan 0.000 0.444 79 A N 1.411 124.220 122.820 -0.018 0.000 1.854 79 A HA -0.165 4.155 4.320 0.000 0.000 0.214 79 A C 2.032 179.606 177.584 -0.016 0.000 1.192 79 A CA 1.567 53.596 52.037 -0.014 0.000 0.611 79 A CB -0.511 18.482 19.000 -0.012 0.000 0.832 79 A HN 0.338 nan 8.150 nan 0.000 0.442 80 K N -0.213 120.175 120.400 -0.019 0.000 2.015 80 K HA -0.200 4.120 4.320 0.000 0.000 0.220 80 K C 1.878 178.462 176.600 -0.027 0.000 1.055 80 K CA 2.253 58.527 56.287 -0.021 0.000 0.951 80 K CB -0.526 31.960 32.500 -0.024 0.000 0.725 80 K HN 0.190 nan 8.250 nan 0.000 0.449 81 V N 1.482 121.375 119.914 -0.035 0.000 2.282 81 V HA -0.279 3.841 4.120 0.000 0.000 0.249 81 V C 2.132 178.201 176.094 -0.041 0.000 1.057 81 V CA 2.256 64.528 62.300 -0.047 0.000 1.032 81 V CB -0.498 31.290 31.823 -0.058 0.000 0.645 81 V HN 0.442 nan 8.190 nan 0.000 0.447 82 E N -0.494 119.690 120.200 -0.027 0.000 2.106 82 E HA -0.244 4.106 4.350 0.000 0.000 0.192 82 E C 2.392 178.986 176.600 -0.010 0.000 0.984 82 E CA 1.212 57.603 56.400 -0.014 0.000 0.806 82 E CB -0.222 29.476 29.700 -0.003 0.000 0.750 82 E HN 0.506 nan 8.360 nan 0.000 0.458 83 R N 1.021 121.514 120.500 -0.012 0.000 2.073 83 R HA -0.160 4.180 4.340 0.000 0.000 0.234 83 R C 2.164 178.456 176.300 -0.012 0.000 1.134 83 R CA 1.244 57.338 56.100 -0.009 0.000 0.952 83 R CB -0.193 30.101 30.300 -0.009 0.000 0.850 83 R HN 0.145 nan 8.270 nan 0.000 0.433 84 L N 0.564 121.774 121.223 -0.021 0.000 2.044 84 L HA -0.032 4.308 4.340 0.000 0.000 0.205 84 L C 1.297 178.150 176.870 -0.028 0.000 1.075 84 L CA 0.001 54.826 54.840 -0.025 0.000 0.747 84 L CB -0.492 41.546 42.059 -0.034 0.000 0.903 84 L HN 0.188 nan 8.230 nan 0.000 0.435 85 L N 0.005 121.204 121.223 -0.039 0.000 2.468 85 L HA 0.131 4.471 4.340 0.000 0.000 0.253 85 L C 1.452 178.319 176.870 -0.004 0.000 1.237 85 L CA 0.890 55.705 54.840 -0.042 0.000 0.823 85 L CB 0.601 42.613 42.059 -0.079 0.000 1.124 85 L HN 0.004 nan 8.230 nan 0.000 0.504 86 G N 0.092 108.906 108.800 0.023 0.000 2.404 86 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 86 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 86 G C 0.618 175.543 174.900 0.043 0.000 1.174 86 G CA 0.867 45.989 45.100 0.037 0.000 0.780 86 G HN 0.767 nan 8.290 nan 0.000 0.537 87 S N -1.187 114.555 115.700 0.071 0.000 2.713 87 S HA 0.576 5.046 4.470 0.000 0.000 0.296 87 S C -0.357 174.279 174.600 0.060 0.000 1.114 87 S CA -0.673 57.571 58.200 0.072 0.000 0.997 87 S CB 2.015 65.281 63.200 0.109 0.000 1.249 87 S HN 0.286 nan 8.310 nan 0.000 0.534 88 E N -0.546 119.689 120.200 0.059 0.000 2.222 88 E HA 0.489 4.839 4.350 0.000 0.000 0.267 88 E C -1.346 175.289 176.600 0.058 0.000 0.963 88 E CA -0.765 55.661 56.400 0.043 0.000 0.837 88 E CB 1.135 30.853 29.700 0.030 0.000 1.183 88 E HN 0.601 nan 8.360 nan 0.000 0.403 89 L N 3.589 124.836 121.223 0.041 0.000 2.264 89 L HA 0.366 4.706 4.340 0.000 0.000 0.289 89 L C 0.962 177.854 176.870 0.036 0.000 1.044 89 L CA -0.383 54.485 54.840 0.047 0.000 0.807 89 L CB 0.916 42.992 42.059 0.028 0.000 1.192 89 L HN 0.740 nan 8.230 nan 0.000 0.425 90 F N 2.231 122.206 119.950 0.042 0.000 2.274 90 F HA 0.243 4.770 4.527 0.000 0.000 0.288 90 F C 1.120 176.937 175.800 0.028 0.000 1.069 90 F CA 0.356 58.374 58.000 0.030 0.000 1.343 90 F CB -0.112 38.904 39.000 0.026 0.000 1.089 90 F HN 0.569 nan 8.300 nan 0.000 0.517 91 Q N -1.120 118.700 119.800 0.034 0.000 2.496 91 Q HA 0.775 5.115 4.340 0.000 0.000 0.286 91 Q C -1.081 174.939 176.000 0.033 0.000 1.103 91 Q CA -0.662 55.159 55.803 0.031 0.000 0.813 91 Q CB 2.372 31.128 28.738 0.031 0.000 1.444 91 Q HN 0.713 nan 8.270 nan 0.000 0.443 92 A N 0.064 122.902 122.820 0.030 0.000 2.605 92 A HA 0.781 5.101 4.320 0.000 0.000 0.294 92 A C -1.713 175.889 177.584 0.031 0.000 1.062 92 A CA -0.363 51.692 52.037 0.031 0.000 0.682 92 A CB 1.188 20.201 19.000 0.020 0.000 1.278 92 A HN 0.695 nan 8.150 nan 0.000 0.410 93 A N 0.318 123.164 122.820 0.044 0.000 2.279 93 A HA 0.917 5.237 4.320 0.000 0.000 0.303 93 A C 0.277 177.869 177.584 0.014 0.000 1.108 93 A CA 0.203 52.265 52.037 0.041 0.000 0.830 93 A CB 1.113 20.175 19.000 0.103 0.000 1.106 93 A HN 1.753 nan 8.150 nan 0.000 0.493 94 T N -1.219 113.324 114.554 -0.018 0.000 2.812 94 T HA 0.656 5.006 4.350 0.000 0.000 0.294 94 T C -0.300 174.358 174.700 -0.069 0.000 1.159 94 T CA 0.262 62.342 62.100 -0.032 0.000 1.008 94 T CB 1.350 70.202 68.868 -0.026 0.000 1.289 94 T HN 1.565 nan 8.240 nan 0.000 0.514 95 A N 1.283 124.063 122.820 -0.066 0.000 2.248 95 A HA 0.845 5.165 4.320 0.000 0.000 0.316 95 A C -0.543 176.994 177.584 -0.078 0.000 1.101 95 A CA -0.691 51.292 52.037 -0.090 0.000 0.875 95 A CB 0.263 19.217 19.000 -0.075 0.000 1.207 95 A HN 0.767 nan 8.150 nan 0.000 0.504 96 I N 1.272 121.791 120.570 -0.085 0.000 2.339 96 I HA 0.297 4.467 4.170 0.000 0.000 0.290 96 I C -2.287 173.800 176.117 -0.050 0.000 0.994 96 I CA -1.980 59.278 61.300 -0.070 0.000 1.191 96 I CB 1.745 39.697 38.000 -0.081 0.000 1.343 96 I HN 0.350 nan 8.210 nan 0.000 0.458 97 P HA 0.143 nan 4.420 nan 0.000 0.268 97 P C -2.411 174.878 177.300 -0.019 0.000 1.204 97 P CA -0.857 62.232 63.100 -0.018 0.000 0.768 97 P CB -0.147 31.549 31.700 -0.007 0.000 0.842 98 P HA -0.014 nan 4.420 nan 0.000 0.269 98 P C 1.116 178.413 177.300 -0.006 0.000 1.211 98 P CA 1.114 64.208 63.100 -0.010 0.000 0.781 98 P CB 0.135 31.835 31.700 0.002 0.000 0.877 99 G N 0.397 109.192 108.800 -0.009 0.000 2.205 99 G HA2 -0.275 3.685 3.960 0.000 0.000 0.269 99 G HA3 -0.275 3.685 3.960 0.000 0.000 0.269 99 G C 0.494 175.389 174.900 -0.008 0.000 0.977 99 G CA 0.888 45.985 45.100 -0.005 0.000 0.652 99 G HN 0.861 nan 8.290 nan 0.000 0.539 100 T N -2.377 112.170 114.554 -0.013 0.000 2.828 100 T HA 0.639 4.989 4.350 0.000 0.000 0.290 100 T C 0.068 174.759 174.700 -0.015 0.000 1.019 100 T CA -0.066 62.026 62.100 -0.012 0.000 1.031 100 T CB 2.485 71.344 68.868 -0.014 0.000 1.001 100 T HN 0.829 nan 8.240 nan 0.000 0.531 101 V N 1.282 121.188 119.914 -0.012 0.000 2.876 101 V HA 0.712 4.832 4.120 0.000 0.000 0.312 101 V C 1.078 177.166 176.094 -0.011 0.000 1.085 101 V CA 0.192 62.484 62.300 -0.012 0.000 0.945 101 V CB 1.014 32.831 31.823 -0.009 0.000 1.017 101 V HN 1.585 nan 8.190 nan 0.000 0.428 102 G N 2.876 111.668 108.800 -0.012 0.000 2.598 102 G HA2 -0.129 3.831 3.960 0.000 0.000 0.269 102 G HA3 -0.129 3.831 3.960 0.000 0.000 0.269 102 G C 1.025 175.923 174.900 -0.005 0.000 1.289 102 G CA 1.252 46.347 45.100 -0.008 0.000 0.926 102 G HN 1.607 nan 8.290 nan 0.000 0.567 103 R N -0.501 120.002 120.500 0.005 0.000 2.204 103 R HA -0.226 4.114 4.340 0.000 0.000 0.253 103 R C 2.350 178.670 176.300 0.032 0.000 1.172 103 R CA 2.654 58.771 56.100 0.028 0.000 0.994 103 R CB -1.535 28.788 30.300 0.039 0.000 0.874 103 R HN 0.752 nan 8.270 nan 0.000 0.462 104 N N 0.545 119.251 118.700 0.011 0.000 2.094 104 N HA -0.134 4.606 4.740 0.000 0.000 0.191 104 N C 2.101 177.604 175.510 -0.012 0.000 1.023 104 N CA 1.918 54.970 53.050 0.005 0.000 0.857 104 N CB -0.605 37.880 38.487 -0.004 0.000 1.013 104 N HN 0.616 nan 8.380 nan 0.000 0.426 105 A N 0.635 123.440 122.820 -0.025 0.000 2.084 105 A HA -0.148 4.172 4.320 0.000 0.000 0.221 105 A C 1.843 179.385 177.584 -0.070 0.000 1.161 105 A CA 1.242 53.254 52.037 -0.042 0.000 0.653 105 A CB -0.348 18.626 19.000 -0.043 0.000 0.802 105 A HN 0.333 nan 8.150 nan 0.000 0.457 106 E N -0.789 119.356 120.200 -0.093 0.000 2.444 106 E HA 0.328 4.678 4.350 0.000 0.000 0.191 106 E C 1.768 178.195 176.600 -0.287 0.000 1.041 106 E CA 0.297 56.577 56.400 -0.199 0.000 0.883 106 E CB -0.041 29.519 29.700 -0.234 0.000 1.024 106 E HN 0.601 nan 8.360 nan 0.000 0.470 107 A N 0.459 123.219 122.820 -0.101 0.000 1.849 107 A HA -0.264 4.056 4.320 0.000 0.000 0.217 107 A C 2.339 179.929 177.584 0.010 0.000 1.202 107 A CA 1.654 53.696 52.037 0.008 0.000 0.629 107 A CB -1.063 17.959 19.000 0.036 0.000 0.834 107 A HN 0.523 nan 8.150 nan 0.000 0.447 108 C N -0.839 118.456 119.300 -0.008 0.000 2.391 108 C HA -0.104 4.356 4.460 0.000 0.000 0.276 108 C C 2.951 177.931 174.990 -0.016 0.000 1.217 108 C CA 0.638 59.660 59.018 0.006 0.000 1.766 108 C CB -1.941 25.789 27.740 -0.017 0.000 2.046 108 C HN 0.752 nan 8.230 nan 0.000 0.475 109 G N -0.334 108.402 108.800 -0.107 0.000 2.440 109 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 109 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 109 G C 1.047 175.920 174.900 -0.046 0.000 1.154 109 G CA 1.324 46.352 45.100 -0.120 0.000 0.767 109 G HN 0.743 nan 8.290 nan 0.000 0.552 110 H N -0.284 118.827 119.070 0.069 0.000 2.293 110 H HA -0.053 4.503 4.556 0.000 0.000 0.300 110 H C 2.795 178.247 175.328 0.206 0.000 1.082 110 H CA 1.035 57.157 56.048 0.124 0.000 1.308 110 H CB -0.180 29.633 29.762 0.084 0.000 1.375 110 H HN 0.191 nan 8.280 nan 0.000 0.495 111 V N 0.515 120.643 119.914 0.358 0.000 2.250 111 V HA -0.301 3.819 4.120 0.000 0.000 0.250 111 V C 2.481 178.623 176.094 0.080 0.000 1.060 111 V CA 1.852 64.269 62.300 0.195 0.000 1.030 111 V CB -0.743 31.165 31.823 0.143 0.000 0.643 111 V HN 0.260 nan 8.190 nan 0.000 0.445 112 V N 0.163 120.116 119.914 0.065 0.000 2.252 112 V HA -0.328 3.792 4.120 0.000 0.000 0.249 112 V C 2.719 178.837 176.094 0.041 0.000 1.056 112 V CA 2.435 64.755 62.300 0.034 0.000 1.022 112 V CB -1.191 30.643 31.823 0.018 0.000 0.641 112 V HN 0.596 nan 8.190 nan 0.000 0.445 113 A N 0.105 122.964 122.820 0.065 0.000 1.902 113 A HA -0.067 4.253 4.320 0.000 0.000 0.217 113 A C 2.433 180.056 177.584 0.064 0.000 1.181 113 A CA 1.863 53.939 52.037 0.067 0.000 0.623 113 A CB -1.313 17.740 19.000 0.089 0.000 0.818 113 A HN 0.559 nan 8.150 nan 0.000 0.443 114 G N -0.099 108.752 108.800 0.085 0.000 2.529 114 G HA2 -0.117 3.843 3.960 0.000 0.000 0.219 114 G HA3 -0.117 3.843 3.960 0.000 0.000 0.219 114 G C 1.631 176.529 174.900 -0.003 0.000 1.177 114 G CA 1.575 46.699 45.100 0.040 0.000 0.773 114 G HN 0.984 nan 8.290 nan 0.000 0.573 115 A N -0.467 122.348 122.820 -0.008 0.000 2.239 115 A HA 0.428 4.748 4.320 0.000 0.000 0.209 115 A C 2.010 179.591 177.584 -0.005 0.000 1.171 115 A CA 1.410 53.435 52.037 -0.018 0.000 0.768 115 A CB -0.518 18.469 19.000 -0.020 0.000 0.790 115 A HN 1.814 nan 8.150 nan 0.000 0.478 116 G N -2.019 106.785 108.800 0.007 0.000 2.148 116 G HA2 -0.156 3.804 3.960 0.000 0.000 0.203 116 G HA3 -0.156 3.804 3.960 0.000 0.000 0.203 116 G C -0.070 174.839 174.900 0.015 0.000 0.993 116 G CA 0.024 45.130 45.100 0.011 0.000 0.661 116 G HN 0.391 nan 8.290 nan 0.000 0.518 117 L N 1.441 122.675 121.223 0.018 0.000 2.265 117 L HA 0.412 4.752 4.340 0.000 0.000 0.289 117 L C 0.745 177.629 176.870 0.025 0.000 1.033 117 L CA -0.625 54.227 54.840 0.020 0.000 0.814 117 L CB 1.461 43.530 42.059 0.016 0.000 1.203 117 L HN 0.218 nan 8.230 nan 0.000 0.423 118 E N 3.278 123.493 120.200 0.024 0.000 2.406 118 E HA -0.015 4.335 4.350 0.000 0.000 0.258 118 E C -0.537 176.076 176.600 0.022 0.000 1.043 118 E CA -0.557 55.858 56.400 0.024 0.000 0.929 118 E CB 0.863 30.576 29.700 0.022 0.000 0.969 118 E HN 0.314 nan 8.360 nan 0.000 0.462 119 L N 6.142 127.376 121.223 0.018 0.000 2.530 119 L HA -0.043 4.297 4.340 0.000 0.000 0.273 119 L C 0.722 177.599 176.870 0.011 0.000 1.141 119 L CA 0.279 55.124 54.840 0.009 0.000 0.905 119 L CB 0.881 42.935 42.059 -0.008 0.000 1.202 119 L HN 0.492 nan 8.230 nan 0.000 0.473 120 V N 3.624 123.549 119.914 0.018 0.000 2.358 120 V HA -0.022 4.098 4.120 0.000 0.000 0.246 120 V C 1.120 177.230 176.094 0.026 0.000 1.047 120 V CA 1.813 64.130 62.300 0.028 0.000 1.035 120 V CB -0.575 31.275 31.823 0.046 0.000 0.658 120 V HN 0.970 nan 8.190 nan 0.000 0.452 121 T N -1.977 112.586 114.554 0.015 0.000 2.726 121 T HA 0.419 4.769 4.350 0.000 0.000 0.314 121 T C -2.161 172.514 174.700 -0.043 0.000 1.836 121 T CA -0.537 61.562 62.100 -0.002 0.000 0.999 121 T CB 0.749 69.639 68.868 0.037 0.000 1.800 121 T HN 0.008 nan 8.240 nan 0.000 0.507 122 L N 2.088 123.262 121.223 -0.081 0.000 2.346 122 L HA 0.937 5.277 4.340 0.000 0.000 0.274 122 L C -0.603 176.148 176.870 -0.200 0.000 1.007 122 L CA -0.991 53.776 54.840 -0.122 0.000 0.818 122 L CB 2.016 44.011 42.059 -0.107 0.000 1.284 122 L HN 0.475 nan 8.230 nan 0.000 0.424 123 V N 1.515 121.273 119.914 -0.259 0.000 2.841 123 V HA 0.430 4.550 4.120 0.000 0.000 0.310 123 V C -1.024 174.904 176.094 -0.276 0.000 1.090 123 V CA -0.591 61.460 62.300 -0.414 0.000 0.930 123 V CB 2.434 33.725 31.823 -0.886 0.000 1.014 123 V HN 0.656 nan 8.190 nan 0.000 0.425 124 D N 3.507 123.761 120.400 -0.243 0.000 2.399 124 D HA 0.174 4.814 4.640 0.000 0.000 0.241 124 D C 1.113 177.327 176.300 -0.143 0.000 1.133 124 D CA 0.284 54.191 54.000 -0.155 0.000 0.890 124 D CB 1.406 42.133 40.800 -0.121 0.000 1.201 124 D HN 0.685 nan 8.370 nan 0.000 0.432 125 E N 1.501 121.645 120.200 -0.093 0.000 2.072 125 E HA -0.130 4.220 4.350 0.000 0.000 0.191 125 E C -0.870 175.702 176.600 -0.048 0.000 0.985 125 E CA 0.893 57.254 56.400 -0.065 0.000 0.801 125 E CB -0.469 29.207 29.700 -0.041 0.000 0.750 125 E HN 0.385 nan 8.360 nan 0.000 0.452 126 P HA -0.123 nan 4.420 nan 0.000 0.218 126 P C 1.418 178.703 177.300 -0.025 0.000 1.149 126 P CA 0.849 63.933 63.100 -0.027 0.000 0.817 126 P CB 0.123 31.805 31.700 -0.029 0.000 0.785 127 V N -0.120 119.767 119.914 -0.044 0.000 2.407 127 V HA -0.234 3.886 4.120 0.000 0.000 0.248 127 V C 2.343 178.464 176.094 0.045 0.000 1.055 127 V CA 2.273 64.561 62.300 -0.020 0.000 1.049 127 V CB -1.483 30.292 31.823 -0.080 0.000 0.662 127 V HN 0.111 nan 8.190 nan 0.000 0.455 128 A N -0.328 122.500 122.820 0.013 0.000 1.874 128 A HA 0.063 4.383 4.320 0.000 0.000 0.214 128 A C 2.434 180.062 177.584 0.074 0.000 1.189 128 A CA 1.558 53.660 52.037 0.109 0.000 0.615 128 A CB -0.777 18.246 19.000 0.039 0.000 0.830 128 A HN 0.515 nan 8.150 nan 0.000 0.443 129 A N 0.264 123.095 122.820 0.019 0.000 1.873 129 A HA 0.018 4.338 4.320 0.000 0.000 0.218 129 A C 2.519 180.092 177.584 -0.018 0.000 1.193 129 A CA 2.621 54.655 52.037 -0.005 0.000 0.629 129 A CB -1.179 17.811 19.000 -0.015 0.000 0.826 129 A HN 1.137 nan 8.150 nan 0.000 0.447 130 A N -1.036 121.777 122.820 -0.012 0.000 1.930 130 A HA -0.106 4.214 4.320 0.000 0.000 0.217 130 A C 2.176 179.742 177.584 -0.031 0.000 1.175 130 A CA 2.051 54.065 52.037 -0.038 0.000 0.627 130 A CB -0.410 18.576 19.000 -0.023 0.000 0.815 130 A HN 0.449 nan 8.150 nan 0.000 0.443 131 R N 0.132 120.649 120.500 0.028 0.000 2.073 131 R HA -0.028 4.312 4.340 0.000 0.000 0.234 131 R C 2.262 178.551 176.300 -0.018 0.000 1.134 131 R CA 1.865 57.982 56.100 0.028 0.000 0.952 131 R CB -0.906 29.468 30.300 0.124 0.000 0.850 131 R HN 0.409 nan 8.270 nan 0.000 0.433 132 A N 0.369 123.185 122.820 -0.007 0.000 1.908 132 A HA -0.135 4.186 4.320 0.000 0.000 0.218 132 A C 2.231 179.776 177.584 -0.065 0.000 1.181 132 A CA 1.572 53.591 52.037 -0.030 0.000 0.627 132 A CB -0.704 18.286 19.000 -0.017 0.000 0.818 132 A HN 0.350 nan 8.150 nan 0.000 0.445 133 L N -1.073 120.089 121.223 -0.101 0.000 2.201 133 L HA -0.008 4.332 4.340 0.000 0.000 0.212 133 L C 1.785 178.559 176.870 -0.159 0.000 1.105 133 L CA 0.664 55.401 54.840 -0.172 0.000 0.775 133 L CB -0.849 41.023 42.059 -0.312 0.000 0.913 133 L HN 0.632 nan 8.230 nan 0.000 0.440 134 G N 1.730 110.461 108.800 -0.115 0.000 2.323 134 G HA2 -0.270 3.690 3.960 0.000 0.000 0.292 134 G HA3 -0.270 3.690 3.960 0.000 0.000 0.292 134 G C 0.321 175.159 174.900 -0.103 0.000 1.040 134 G CA 0.626 45.672 45.100 -0.089 0.000 0.942 134 G HN 0.380 nan 8.290 nan 0.000 0.506 135 I N -3.052 117.430 120.570 -0.146 0.000 2.677 135 I HA 0.554 4.724 4.170 0.000 0.000 0.305 135 I C 0.440 176.525 176.117 -0.053 0.000 0.988 135 I CA -0.971 60.255 61.300 -0.122 0.000 1.260 135 I CB 1.364 39.219 38.000 -0.242 0.000 1.410 135 I HN -0.097 nan 8.210 nan 0.000 0.523 136 N N 1.795 120.488 118.700 -0.012 0.000 2.322 136 N HA 0.168 4.908 4.740 0.000 0.000 0.181 136 N C -0.856 174.667 175.510 0.022 0.000 1.088 136 N CA 0.331 53.383 53.050 0.004 0.000 0.885 136 N CB 0.443 38.936 38.487 0.011 0.000 1.013 136 N HN 0.618 nan 8.380 nan 0.000 0.472 137 D N -0.568 119.860 120.400 0.046 0.000 2.964 137 D HA 0.598 5.238 4.640 0.000 0.000 0.234 137 D C -0.041 176.340 176.300 0.135 0.000 1.223 137 D CA -0.289 53.753 54.000 0.071 0.000 0.889 137 D CB 2.610 43.453 40.800 0.070 0.000 1.609 137 D HN 0.145 nan 8.370 nan 0.000 0.523 138 G N 0.659 109.538 108.800 0.132 0.000 2.320 138 G HA2 0.239 4.199 3.960 0.000 0.000 0.297 138 G HA3 0.239 4.199 3.960 0.000 0.000 0.297 138 G C -1.798 173.196 174.900 0.157 0.000 1.344 138 G CA -0.828 44.405 45.100 0.221 0.000 0.851 138 G HN 0.336 nan 8.290 nan 0.000 0.567 139 I N 0.509 121.192 120.570 0.187 0.000 2.441 139 I HA 0.549 4.719 4.170 0.000 0.000 0.295 139 I C -0.172 176.058 176.117 0.188 0.000 0.994 139 I CA -0.965 60.410 61.300 0.125 0.000 1.144 139 I CB 1.393 39.447 38.000 0.090 0.000 1.314 139 I HN 0.234 nan 8.210 nan 0.000 0.445 140 V N 6.611 126.597 119.914 0.120 0.000 2.378 140 V HA 0.343 4.463 4.120 0.000 0.000 0.288 140 V C -0.001 176.142 176.094 0.082 0.000 1.016 140 V CA -0.660 61.704 62.300 0.107 0.000 0.840 140 V CB 2.099 33.947 31.823 0.041 0.000 0.994 140 V HN 0.453 nan 8.190 nan 0.000 0.431 141 V N 3.687 123.644 119.914 0.072 0.000 2.313 141 V HA 0.353 4.473 4.120 0.000 0.000 0.278 141 V C -0.159 175.934 176.094 -0.003 0.000 1.017 141 V CA -0.425 61.904 62.300 0.048 0.000 0.823 141 V CB 1.549 33.402 31.823 0.049 0.000 1.010 141 V HN 0.860 nan 8.190 nan 0.000 0.443 142 D N 5.539 125.942 120.400 0.004 0.000 2.524 142 D HA 0.261 4.901 4.640 0.000 0.000 0.222 142 D C 0.158 176.443 176.300 -0.025 0.000 1.142 142 D CA -0.352 53.635 54.000 -0.021 0.000 0.973 142 D CB 0.340 41.137 40.800 -0.006 0.000 1.025 142 D HN 0.467 nan 8.370 nan 0.000 0.519 143 I N 2.736 123.266 120.570 -0.066 0.000 2.329 143 I HA 0.306 4.476 4.170 0.000 0.000 0.295 143 I C 1.281 177.376 176.117 -0.037 0.000 1.109 143 I CA -0.548 60.724 61.300 -0.047 0.000 1.297 143 I CB 0.692 38.637 38.000 -0.092 0.000 1.433 143 I HN 0.173 nan 8.210 nan 0.000 0.509 144 G N 3.918 112.724 108.800 0.009 0.000 2.736 144 G HA2 0.468 4.428 3.960 0.000 0.000 0.229 144 G HA3 0.468 4.428 3.960 0.000 0.000 0.229 144 G C 0.887 175.828 174.900 0.068 0.000 1.380 144 G CA 0.065 45.185 45.100 0.035 0.000 1.040 144 G HN 0.583 nan 8.290 nan 0.000 0.568 145 G N -0.597 108.261 108.800 0.097 0.000 2.424 145 G HA2 0.207 4.167 3.960 0.000 0.000 0.214 145 G HA3 0.207 4.167 3.960 0.000 0.000 0.214 145 G C 1.539 176.515 174.900 0.126 0.000 1.202 145 G CA 1.448 46.626 45.100 0.129 0.000 0.793 145 G HN 0.950 nan 8.290 nan 0.000 0.534 146 G N -0.805 108.056 108.800 0.102 0.000 2.662 146 G HA2 0.372 4.332 3.960 0.000 0.000 0.212 146 G HA3 0.372 4.332 3.960 0.000 0.000 0.212 146 G C 0.511 175.454 174.900 0.073 0.000 1.141 146 G CA 1.326 46.482 45.100 0.093 0.000 0.797 146 G HN 0.799 nan 8.290 nan 0.000 0.531 147 T N -2.419 112.169 114.554 0.057 0.000 2.889 147 T HA 0.525 4.875 4.350 0.000 0.000 0.315 147 T C -0.960 173.761 174.700 0.036 0.000 1.291 147 T CA -0.381 61.743 62.100 0.041 0.000 1.028 147 T CB 1.993 70.883 68.868 0.038 0.000 1.235 147 T HN 0.272 nan 8.240 nan 0.000 0.491 148 T N -0.570 114.005 114.554 0.035 0.000 2.848 148 T HA 0.734 5.084 4.350 0.000 0.000 0.285 148 T C 0.279 175.013 174.700 0.057 0.000 0.995 148 T CA -0.365 61.759 62.100 0.040 0.000 0.970 148 T CB 1.105 69.999 68.868 0.043 0.000 0.976 148 T HN 1.167 nan 8.240 nan 0.000 0.441 149 G N 3.208 112.040 108.800 0.054 0.000 2.367 149 G HA2 0.679 4.639 3.960 0.000 0.000 0.314 149 G HA3 0.679 4.639 3.960 0.000 0.000 0.314 149 G C -0.814 174.144 174.900 0.096 0.000 1.130 149 G CA -0.859 44.285 45.100 0.074 0.000 0.864 149 G HN 0.883 nan 8.290 nan 0.000 0.486 150 I N 1.157 121.824 120.570 0.162 0.000 2.436 150 I HA 0.576 4.746 4.170 0.000 0.000 0.289 150 I C 0.131 176.375 176.117 0.211 0.000 1.010 150 I CA -0.716 60.693 61.300 0.181 0.000 1.098 150 I CB 2.273 40.392 38.000 0.198 0.000 1.266 150 I HN 0.572 nan 8.210 nan 0.000 0.434 151 A N 6.058 128.947 122.820 0.116 0.000 2.356 151 A HA 0.791 5.111 4.320 0.000 0.000 0.310 151 A C -1.020 176.572 177.584 0.012 0.000 1.075 151 A CA -0.536 51.533 52.037 0.053 0.000 0.746 151 A CB 1.531 20.538 19.000 0.013 0.000 1.221 151 A HN 0.399 nan 8.150 nan 0.000 0.443 152 V N 3.432 123.308 119.914 -0.062 0.000 2.370 152 V HA 0.387 4.507 4.120 0.000 0.000 0.279 152 V C -0.701 175.334 176.094 -0.099 0.000 1.029 152 V CA -0.144 62.060 62.300 -0.160 0.000 0.870 152 V CB 0.807 32.337 31.823 -0.487 0.000 0.984 152 V HN 0.679 nan 8.190 nan 0.000 0.451 153 I N 4.879 125.422 120.570 -0.045 0.000 2.378 153 I HA 0.519 4.689 4.170 0.000 0.000 0.291 153 I C 0.010 176.128 176.117 0.002 0.000 0.992 153 I CA -0.089 61.201 61.300 -0.018 0.000 1.154 153 I CB 1.723 39.718 38.000 -0.007 0.000 1.315 153 I HN 0.618 nan 8.210 nan 0.000 0.448 154 E N 4.689 124.893 120.200 0.007 0.000 2.292 154 E HA 0.447 4.797 4.350 0.000 0.000 0.272 154 E C -0.811 175.804 176.600 0.024 0.000 0.881 154 E CA -0.964 55.452 56.400 0.027 0.000 0.754 154 E CB 1.583 31.308 29.700 0.041 0.000 1.201 154 E HN 0.309 nan 8.360 nan 0.000 0.425 155 K N 1.480 121.897 120.400 0.028 0.000 3.177 155 K HA -0.312 4.008 4.320 0.000 0.000 0.266 155 K C 0.701 177.311 176.600 0.016 0.000 0.937 155 K CA 0.669 56.970 56.287 0.023 0.000 0.702 155 K CB -1.538 30.977 32.500 0.024 0.000 1.365 155 K HN 1.053 nan 8.250 nan 0.000 0.466 156 G N -2.161 106.647 108.800 0.013 0.000 2.220 156 G HA2 -0.415 3.545 3.960 0.000 0.000 0.269 156 G HA3 -0.415 3.545 3.960 0.000 0.000 0.269 156 G C 0.203 175.107 174.900 0.006 0.000 0.977 156 G CA 1.173 46.277 45.100 0.006 0.000 0.634 156 G HN 0.798 nan 8.290 nan 0.000 0.539 157 K N 0.038 120.443 120.400 0.008 0.000 2.166 157 K HA 0.872 5.192 4.320 0.000 0.000 0.245 157 K C 0.226 176.826 176.600 -0.000 0.000 0.967 157 K CA -0.449 55.842 56.287 0.006 0.000 0.863 157 K CB 1.033 33.538 32.500 0.009 0.000 1.107 157 K HN 0.587 nan 8.250 nan 0.000 0.436 158 I N 2.405 122.971 120.570 -0.006 0.000 2.441 158 I HA 0.091 4.261 4.170 0.000 0.000 0.287 158 I C 0.966 177.069 176.117 -0.023 0.000 1.049 158 I CA -0.307 60.980 61.300 -0.021 0.000 1.381 158 I CB 1.612 39.595 38.000 -0.029 0.000 1.409 158 I HN 0.887 nan 8.210 nan 0.000 0.523 159 T N 4.781 119.314 114.554 -0.034 0.000 2.901 159 T HA 0.243 4.593 4.350 0.000 0.000 0.252 159 T C 0.445 175.126 174.700 -0.032 0.000 1.035 159 T CA 0.400 62.494 62.100 -0.010 0.000 1.142 159 T CB 0.300 69.180 68.868 0.020 0.000 0.869 159 T HN 0.736 nan 8.240 nan 0.000 0.442 160 A N 1.068 123.831 122.820 -0.096 0.000 2.604 160 A HA 0.650 4.970 4.320 0.000 0.000 0.295 160 A C -0.766 176.673 177.584 -0.241 0.000 1.067 160 A CA -0.820 51.111 52.037 -0.177 0.000 0.683 160 A CB 1.233 20.167 19.000 -0.110 0.000 1.281 160 A HN 0.228 nan 8.150 nan 0.000 0.407 161 T N -1.269 113.038 114.554 -0.411 0.000 2.912 161 T HA 0.801 5.151 4.350 0.000 0.000 0.299 161 T C -1.060 173.317 174.700 -0.539 0.000 1.052 161 T CA -0.457 61.466 62.100 -0.295 0.000 0.996 161 T CB 1.006 69.785 68.868 -0.148 0.000 1.070 161 T HN 0.531 nan 8.240 nan 0.000 0.465 162 F N 0.742 120.700 119.950 0.014 0.000 2.529 162 F HA 0.500 5.027 4.527 0.000 0.000 0.320 162 F C -0.211 175.601 175.800 0.019 0.000 1.118 162 F CA -0.930 57.086 58.000 0.027 0.000 0.915 162 F CB 2.000 41.027 39.000 0.045 0.000 1.161 162 F HN 0.503 nan 8.300 nan 0.000 0.445 163 D N 2.805 123.309 120.400 0.173 0.000 2.177 163 D HA 0.352 4.992 4.640 0.000 0.000 0.247 163 D C -0.365 176.006 176.300 0.117 0.000 1.063 163 D CA -0.259 53.809 54.000 0.113 0.000 0.867 163 D CB 1.723 42.560 40.800 0.062 0.000 1.168 163 D HN 0.395 nan 8.370 nan 0.000 0.445 164 E N 1.454 121.704 120.200 0.083 0.000 2.256 164 E HA 0.285 4.635 4.350 0.000 0.000 0.267 164 E C -1.847 174.769 176.600 0.027 0.000 0.892 164 E CA -1.827 54.605 56.400 0.054 0.000 0.775 164 E CB 1.871 31.598 29.700 0.044 0.000 1.207 164 E HN 0.031 nan 8.360 nan 0.000 0.420 165 P HA -0.084 nan 4.420 nan 0.000 0.222 165 P C 0.833 178.118 177.300 -0.025 0.000 1.153 165 P CA 1.111 64.215 63.100 0.007 0.000 0.798 165 P CB 0.182 31.890 31.700 0.012 0.000 0.796 166 T N -3.070 111.417 114.554 -0.111 0.000 2.865 166 T HA 0.637 4.987 4.350 0.000 0.000 0.302 166 T C 0.500 175.141 174.700 -0.097 0.000 1.078 166 T CA 0.054 61.983 62.100 -0.285 0.000 0.942 166 T CB 0.806 69.418 68.868 -0.426 0.000 1.387 166 T HN 0.253 nan 8.240 nan 0.000 0.557 167 G N -1.515 107.240 108.800 -0.074 0.000 2.356 167 G HA2 0.411 4.371 3.960 0.000 0.000 0.288 167 G HA3 0.411 4.371 3.960 0.000 0.000 0.288 167 G C 0.601 175.585 174.900 0.140 0.000 1.302 167 G CA 0.041 45.177 45.100 0.060 0.000 0.887 167 G HN 1.145 nan 8.290 nan 0.000 0.521 168 G N -0.860 108.019 108.800 0.132 0.000 2.475 168 G HA2 -0.000 3.960 3.960 0.000 0.000 0.220 168 G HA3 -0.000 3.960 3.960 0.000 0.000 0.220 168 G C 2.063 177.072 174.900 0.180 0.000 1.125 168 G CA 2.982 48.165 45.100 0.138 0.000 0.755 168 G HN 1.904 nan 8.290 nan 0.000 0.565 169 T N -1.861 112.834 114.554 0.234 0.000 2.867 169 T HA -0.142 4.208 4.350 0.000 0.000 0.268 169 T C 2.069 176.939 174.700 0.284 0.000 1.057 169 T CA 1.602 63.891 62.100 0.315 0.000 1.136 169 T CB -0.528 68.525 68.868 0.308 0.000 0.874 169 T HN 0.379 nan 8.240 nan 0.000 0.466 170 H N 0.637 119.783 119.070 0.127 0.000 2.460 170 H HA 0.104 4.660 4.556 -0.000 0.000 0.297 170 H C 1.819 177.198 175.328 0.085 0.000 1.103 170 H CA 1.545 57.650 56.048 0.096 0.000 1.292 170 H CB -0.337 29.470 29.762 0.074 0.000 1.376 170 H HN 0.307 nan 8.280 nan 0.000 0.531 171 L N -1.099 120.238 121.223 0.190 0.000 2.127 171 L HA -0.059 4.281 4.340 0.000 0.000 0.203 171 L C 2.470 179.352 176.870 0.021 0.000 1.080 171 L CA 1.017 55.913 54.840 0.094 0.000 0.768 171 L CB -0.369 41.740 42.059 0.085 0.000 0.924 171 L HN 0.078 nan 8.230 nan 0.000 0.444 172 S N -0.197 115.515 115.700 0.021 0.000 2.359 172 S HA -0.219 4.251 4.470 0.000 0.000 0.224 172 S C 2.340 176.940 174.600 0.000 0.000 1.035 172 S CA 1.844 59.987 58.200 -0.094 0.000 1.018 172 S CB -0.829 62.191 63.200 -0.300 0.000 0.876 172 S HN 0.400 nan 8.310 nan 0.000 0.448 173 L N 1.738 123.064 121.223 0.172 0.000 1.989 173 L HA 0.069 4.409 4.340 0.000 0.000 0.211 173 L C 2.934 179.826 176.870 0.037 0.000 1.071 173 L CA 2.553 57.479 54.840 0.144 0.000 0.749 173 L CB -2.218 39.872 42.059 0.053 0.000 0.890 173 L HN 0.439 nan 8.230 nan 0.000 0.431 174 V N -1.111 118.808 119.914 0.010 0.000 2.407 174 V HA -0.152 3.968 4.120 0.000 0.000 0.248 174 V C 2.702 178.762 176.094 -0.057 0.000 1.055 174 V CA 2.794 65.086 62.300 -0.013 0.000 1.049 174 V CB -0.538 31.284 31.823 -0.002 0.000 0.662 174 V HN 0.653 nan 8.190 nan 0.000 0.455 175 L N 0.590 121.747 121.223 -0.111 0.000 1.976 175 L HA -0.011 4.329 4.340 0.000 0.000 0.209 175 L C 2.789 179.546 176.870 -0.188 0.000 1.071 175 L CA 2.499 57.190 54.840 -0.249 0.000 0.746 175 L CB -0.891 40.988 42.059 -0.300 0.000 0.890 175 L HN 0.347 nan 8.230 nan 0.000 0.432 176 A N -0.672 122.093 122.820 -0.092 0.000 2.032 176 A HA -0.123 4.197 4.320 0.000 0.000 0.221 176 A C 2.171 179.781 177.584 0.043 0.000 1.165 176 A CA 1.726 53.761 52.037 -0.003 0.000 0.645 176 A CB -1.552 17.480 19.000 0.054 0.000 0.807 176 A HN 0.605 nan 8.150 nan 0.000 0.453 177 G N -1.287 107.528 108.800 0.025 0.000 2.605 177 G HA2 -0.105 3.855 3.960 0.000 0.000 0.215 177 G HA3 -0.105 3.855 3.960 0.000 0.000 0.215 177 G C 1.723 176.665 174.900 0.070 0.000 1.279 177 G CA 1.059 46.183 45.100 0.040 0.000 0.831 177 G HN 0.466 nan 8.290 nan 0.000 0.560 178 S N -0.698 115.037 115.700 0.059 0.000 2.421 178 S HA -0.196 4.274 4.470 0.000 0.000 0.239 178 S C 1.959 176.763 174.600 0.340 0.000 1.054 178 S CA 1.688 59.971 58.200 0.137 0.000 1.035 178 S CB -0.326 62.922 63.200 0.079 0.000 0.840 178 S HN 0.420 nan 8.310 nan 0.000 0.475 179 Y N 0.462 120.762 120.300 0.000 0.000 2.458 179 Y HA 0.307 4.857 4.550 -0.000 0.000 0.256 179 Y C 1.721 177.620 175.900 -0.002 0.000 1.159 179 Y CA 0.112 58.210 58.100 -0.004 0.000 1.261 179 Y CB -0.574 37.879 38.460 -0.012 0.000 1.119 179 Y HN 0.315 nan 8.280 nan 0.000 0.524 180 K N -0.426 120.066 120.400 0.153 0.000 3.274 180 K HA -0.248 4.072 4.320 0.000 0.000 0.305 180 K C 0.301 176.950 176.600 0.082 0.000 1.225 180 K CA 1.317 57.656 56.287 0.087 0.000 0.904 180 K CB -2.940 29.590 32.500 0.051 0.000 1.227 180 K HN 0.497 nan 8.250 nan 0.000 0.453 181 I N 0.621 121.260 120.570 0.115 0.000 2.779 181 I HA 0.611 4.781 4.170 0.000 0.000 0.285 181 I C -0.434 175.721 176.117 0.065 0.000 1.134 181 I CA -1.599 59.752 61.300 0.085 0.000 1.398 181 I CB 0.014 38.079 38.000 0.108 0.000 1.404 181 I HN 0.379 nan 8.210 nan 0.000 0.587 182 P HA 0.140 nan 4.420 nan 0.000 0.274 182 P C 0.644 177.996 177.300 0.087 0.000 1.260 182 P CA 0.063 63.210 63.100 0.078 0.000 0.793 182 P CB 0.551 32.290 31.700 0.065 0.000 1.048 183 F N 1.216 121.161 119.950 -0.008 0.000 2.039 183 F HA -0.178 4.349 4.527 0.000 0.000 0.294 183 F C 2.798 178.584 175.800 -0.024 0.000 1.130 183 F CA 2.846 60.835 58.000 -0.018 0.000 1.189 183 F CB -1.331 37.659 39.000 -0.017 0.000 0.983 183 F HN 0.389 nan 8.300 nan 0.000 0.471 184 E N 0.387 120.618 120.200 0.052 0.000 2.187 184 E HA -0.346 4.004 4.350 0.000 0.000 0.199 184 E C 1.950 178.449 176.600 -0.170 0.000 1.004 184 E CA 1.783 58.140 56.400 -0.071 0.000 0.813 184 E CB -1.306 28.420 29.700 0.044 0.000 0.736 184 E HN 0.755 nan 8.360 nan 0.000 0.468 185 E N -0.495 119.637 120.200 -0.112 0.000 2.017 185 E HA -0.010 4.340 4.350 0.000 0.000 0.193 185 E C 2.453 178.959 176.600 -0.156 0.000 0.997 185 E CA 1.130 57.474 56.400 -0.095 0.000 0.804 185 E CB -0.328 29.353 29.700 -0.031 0.000 0.757 185 E HN 0.492 nan 8.360 nan 0.000 0.448 186 A N 0.874 123.572 122.820 -0.203 0.000 1.948 186 A HA -0.280 4.040 4.320 0.000 0.000 0.220 186 A C 2.059 179.438 177.584 -0.342 0.000 1.177 186 A CA 2.036 53.921 52.037 -0.253 0.000 0.636 186 A CB -0.768 18.069 19.000 -0.271 0.000 0.815 186 A HN 0.421 nan 8.150 nan 0.000 0.449 187 E N -0.112 119.793 120.200 -0.491 0.000 2.085 187 E HA -0.139 4.211 4.350 0.000 0.000 0.194 187 E C 1.949 178.351 176.600 -0.330 0.000 0.994 187 E CA 2.225 58.346 56.400 -0.466 0.000 0.801 187 E CB -0.602 28.777 29.700 -0.535 0.000 0.743 187 E HN 0.537 nan 8.360 nan 0.000 0.453 188 T N 1.090 115.483 114.554 -0.268 0.000 2.812 188 T HA -0.047 4.303 4.350 0.000 0.000 0.264 188 T C 1.689 176.285 174.700 -0.174 0.000 1.042 188 T CA 1.142 63.108 62.100 -0.224 0.000 1.140 188 T CB -0.133 68.634 68.868 -0.168 0.000 0.870 188 T HN 0.128 nan 8.240 nan 0.000 0.445 189 I N 1.676 122.164 120.570 -0.136 0.000 2.286 189 I HA -0.086 4.084 4.170 0.000 0.000 0.248 189 I C 2.271 178.334 176.117 -0.091 0.000 1.115 189 I CA 1.276 62.527 61.300 -0.082 0.000 1.392 189 I CB -1.145 36.830 38.000 -0.041 0.000 1.065 189 I HN 0.244 nan 8.210 nan 0.000 0.418 190 K N 1.504 121.812 120.400 -0.153 0.000 2.057 190 K HA -0.109 4.211 4.320 0.000 0.000 0.206 190 K C 1.857 178.380 176.600 -0.128 0.000 1.050 190 K CA 1.047 57.242 56.287 -0.154 0.000 0.935 190 K CB 0.086 32.464 32.500 -0.204 0.000 0.715 190 K HN 0.209 nan 8.250 nan 0.000 0.439 191 K N 0.772 121.042 120.400 -0.216 0.000 2.555 191 K HA -0.065 4.255 4.320 0.000 0.000 0.193 191 K C -0.019 176.377 176.600 -0.341 0.000 1.032 191 K CA 0.288 56.392 56.287 -0.306 0.000 1.004 191 K CB 0.072 32.328 32.500 -0.407 0.000 0.804 191 K HN 0.130 nan 8.250 nan 0.000 0.496 192 D N -0.029 120.245 120.400 -0.210 0.000 2.396 192 D HA 0.055 4.695 4.640 0.000 0.000 0.225 192 D C 0.421 176.532 176.300 -0.315 0.000 1.121 192 D CA -0.456 53.434 54.000 -0.183 0.000 0.853 192 D CB 0.381 41.131 40.800 -0.083 0.000 1.043 192 D HN -0.111 nan 8.370 nan 0.000 0.500 193 F N 2.413 122.115 119.950 -0.412 0.000 2.293 193 F HA -0.083 4.444 4.527 0.000 0.000 0.300 193 F C 2.830 178.371 175.800 -0.431 0.000 1.086 193 F CA 1.242 58.773 58.000 -0.782 0.000 1.375 193 F CB -0.417 38.320 39.000 -0.437 0.000 1.045 193 F HN 0.502 nan 8.300 nan 0.000 0.516 194 S N 0.377 116.059 115.700 -0.029 0.000 2.383 194 S HA -0.164 4.306 4.470 0.000 0.000 0.229 194 S C 2.126 176.736 174.600 0.018 0.000 1.030 194 S CA 1.143 59.345 58.200 0.004 0.000 1.002 194 S CB -0.357 62.851 63.200 0.012 0.000 0.829 194 S HN 0.123 nan 8.310 nan 0.000 0.467 195 R N 0.331 120.841 120.500 0.016 0.000 2.275 195 R HA 0.092 4.432 4.340 0.000 0.000 0.199 195 R C 1.589 177.986 176.300 0.162 0.000 0.989 195 R CA 0.505 56.654 56.100 0.082 0.000 1.016 195 R CB -0.893 29.451 30.300 0.074 0.000 0.918 195 R HN 0.765 nan 8.270 nan 0.000 0.473 196 H N 0.257 119.342 119.070 0.025 0.000 2.290 196 H HA -0.065 4.491 4.556 0.000 0.000 0.298 196 H C 2.220 177.574 175.328 0.044 0.000 1.087 196 H CA 1.100 57.164 56.048 0.027 0.000 1.291 196 H CB 0.123 29.919 29.762 0.058 0.000 1.369 196 H HN 0.063 nan 8.280 nan 0.000 0.492 197 R N 0.999 121.610 120.500 0.186 0.000 2.096 197 R HA -0.155 4.185 4.340 0.000 0.000 0.235 197 R C 2.348 178.704 176.300 0.093 0.000 1.127 197 R CA 1.386 57.557 56.100 0.120 0.000 0.968 197 R CB -0.033 30.323 30.300 0.093 0.000 0.861 197 R HN 0.474 nan 8.270 nan 0.000 0.440 198 E N 0.517 120.775 120.200 0.098 0.000 2.006 198 E HA -0.140 4.210 4.350 0.000 0.000 0.192 198 E C 0.975 177.632 176.600 0.094 0.000 0.993 198 E CA 0.717 57.174 56.400 0.096 0.000 0.808 198 E CB -0.105 29.661 29.700 0.110 0.000 0.764 198 E HN 0.217 nan 8.360 nan 0.000 0.449 202 V N 1.159 121.080 119.914 0.012 0.000 2.343 202 V HA -0.161 3.959 4.120 0.000 0.000 0.247 202 V C 1.958 178.041 176.094 -0.019 0.000 1.051 202 V CA 2.218 64.511 62.300 -0.012 0.000 1.036 202 V CB -0.067 31.703 31.823 -0.088 0.000 0.654 202 V HN 0.191 nan 8.190 nan 0.000 0.451 203 V N -0.807 119.093 119.914 -0.024 0.000 3.590 203 V HA 0.031 4.151 4.120 0.000 0.000 0.265 203 V C 2.431 178.538 176.094 0.021 0.000 1.239 203 V CA 1.031 63.321 62.300 -0.016 0.000 1.117 203 V CB -0.306 31.493 31.823 -0.041 0.000 0.818 203 V HN 0.451 nan 8.190 nan 0.000 0.451 204 R N 0.848 121.371 120.500 0.037 0.000 2.112 204 R HA -0.205 4.135 4.340 0.000 0.000 0.242 204 R C -0.243 176.101 176.300 0.073 0.000 1.137 204 R CA 2.545 58.697 56.100 0.086 0.000 0.944 204 R CB -1.404 28.965 30.300 0.116 0.000 0.857 204 R HN 0.413 nan 8.270 nan 0.000 0.435 205 P HA -0.201 nan 4.420 nan 0.000 0.217 205 P C 1.397 178.658 177.300 -0.065 0.000 1.158 205 P CA 1.575 64.650 63.100 -0.042 0.000 0.887 205 P CB -0.050 31.640 31.700 -0.017 0.000 0.792 206 V N -0.351 119.563 119.914 0.000 0.000 2.343 206 V HA -0.237 3.883 4.120 0.000 0.000 0.247 206 V C 2.340 178.447 176.094 0.022 0.000 1.051 206 V CA 1.617 63.938 62.300 0.036 0.000 1.036 206 V CB -1.283 30.599 31.823 0.100 0.000 0.654 206 V HN 0.025 nan 8.190 nan 0.000 0.451 207 I N 0.240 120.830 120.570 0.033 0.000 2.194 207 I HA -0.259 3.911 4.170 0.000 0.000 0.246 207 I C 2.477 178.531 176.117 -0.106 0.000 1.093 207 I CA 1.694 63.018 61.300 0.041 0.000 1.355 207 I CB -1.386 36.614 38.000 -0.000 0.000 1.046 207 I HN 0.512 nan 8.210 nan 0.000 0.413 208 E N 1.388 121.369 120.200 -0.366 0.000 2.031 208 E HA -0.197 4.153 4.350 0.000 0.000 0.193 208 E C 1.540 177.821 176.600 -0.532 0.000 0.994 208 E CA 0.569 56.386 56.400 -0.971 0.000 0.800 208 E CB 0.073 29.048 29.700 -1.208 0.000 0.752 208 E HN 0.332 nan 8.360 nan 0.000 0.447 212 L N 0.792 121.885 121.223 -0.216 0.000 2.049 212 L HA 0.031 4.371 4.340 0.000 0.000 0.203 212 L C 2.330 179.144 176.870 -0.094 0.000 1.074 212 L CA 1.601 56.351 54.840 -0.150 0.000 0.749 212 L CB -0.504 41.467 42.059 -0.147 0.000 0.907 212 L HN 0.452 nan 8.230 nan 0.000 0.439 213 I N -0.430 120.097 120.570 -0.071 0.000 2.143 213 I HA -0.382 3.788 4.170 0.000 0.000 0.245 213 I C 2.459 178.552 176.117 -0.040 0.000 1.068 213 I CA 1.617 62.891 61.300 -0.044 0.000 1.326 213 I CB -0.617 37.373 38.000 -0.016 0.000 1.028 213 I HN 0.093 nan 8.210 nan 0.000 0.412 214 V N 0.555 120.471 119.914 0.003 0.000 2.307 214 V HA -0.276 3.844 4.120 0.000 0.000 0.245 214 V C 2.525 178.612 176.094 -0.012 0.000 1.045 214 V CA 1.828 64.150 62.300 0.037 0.000 1.024 214 V CB -0.693 31.252 31.823 0.204 0.000 0.651 214 V HN 0.390 nan 8.190 nan 0.000 0.449 215 K N -0.252 120.121 120.400 -0.046 0.000 2.103 215 K HA -0.211 4.109 4.320 0.000 0.000 0.207 215 K C 2.187 178.759 176.600 -0.047 0.000 1.048 215 K CA 1.446 57.705 56.287 -0.047 0.000 0.930 215 K CB -0.076 32.382 32.500 -0.070 0.000 0.716 215 K HN 0.514 nan 8.250 nan 0.000 0.444 216 E N 0.353 120.514 120.200 -0.064 0.000 2.026 216 E HA -0.238 4.112 4.350 0.000 0.000 0.206 216 E C 2.112 178.660 176.600 -0.086 0.000 1.028 216 E CA 1.682 58.038 56.400 -0.073 0.000 0.845 216 E CB -0.714 28.934 29.700 -0.085 0.000 0.772 216 E HN 0.123 nan 8.360 nan 0.000 0.462 217 V N 2.194 122.025 119.914 -0.138 0.000 2.287 217 V HA -0.261 3.859 4.120 0.000 0.000 0.248 217 V C 2.501 178.591 176.094 -0.006 0.000 1.053 217 V CA 1.584 63.752 62.300 -0.219 0.000 1.027 217 V CB -0.563 30.977 31.823 -0.471 0.000 0.646 217 V HN 0.207 nan 8.190 nan 0.000 0.447 218 I N 0.867 121.458 120.570 0.035 0.000 2.300 218 I HA -0.301 3.869 4.170 0.000 0.000 0.252 218 I C 2.849 179.034 176.117 0.114 0.000 1.119 218 I CA 2.299 63.674 61.300 0.124 0.000 1.384 218 I CB -1.903 36.140 38.000 0.072 0.000 1.062 218 I HN 0.484 nan 8.210 nan 0.000 0.426 219 K N 1.221 121.634 120.400 0.023 0.000 2.074 219 K HA -0.169 4.151 4.320 0.000 0.000 0.209 219 K C 1.536 178.094 176.600 -0.070 0.000 1.048 219 K CA 1.805 58.081 56.287 -0.018 0.000 0.926 219 K CB -1.348 31.128 32.500 -0.039 0.000 0.713 219 K HN 0.518 nan 8.250 nan 0.000 0.444 220 N N -0.222 118.380 118.700 -0.164 0.000 2.575 220 N HA 0.032 4.772 4.740 0.000 0.000 0.192 220 N C -0.740 174.329 175.510 -0.734 0.000 1.200 220 N CA 0.533 53.323 53.050 -0.434 0.000 0.897 220 N CB -0.103 38.073 38.487 -0.519 0.000 0.990 220 N HN 0.625 nan 8.380 nan 0.000 0.449 221 Y N -0.356 119.965 120.300 0.034 0.000 2.609 221 Y HA 0.150 4.700 4.550 0.000 0.000 0.342 221 Y C 0.028 175.949 175.900 0.034 0.000 1.058 221 Y CA -1.874 56.253 58.100 0.046 0.000 1.055 221 Y CB 0.596 39.096 38.460 0.067 0.000 1.292 221 Y HN -0.189 nan 8.280 nan 0.000 0.476 222 D N 1.291 121.812 120.400 0.201 0.000 2.662 222 D HA -0.113 4.527 4.640 0.000 0.000 0.233 222 D C 0.904 177.264 176.300 0.101 0.000 1.129 222 D CA 0.609 54.680 54.000 0.118 0.000 0.851 222 D CB 0.989 41.854 40.800 0.109 0.000 1.152 222 D HN 0.445 nan 8.370 nan 0.000 0.507 223 Q N 2.204 122.044 119.800 0.066 0.000 2.297 223 Q HA -0.116 4.224 4.340 0.000 0.000 0.208 223 Q C 2.023 178.049 176.000 0.044 0.000 0.981 223 Q CA 1.720 57.553 55.803 0.050 0.000 0.876 223 Q CB -0.632 28.124 28.738 0.031 0.000 0.921 223 Q HN 0.816 nan 8.270 nan 0.000 0.446 224 T N -2.513 112.068 114.554 0.045 0.000 2.942 224 T HA 0.016 4.366 4.350 0.000 0.000 0.265 224 T C 1.039 175.763 174.700 0.039 0.000 1.062 224 T CA -0.124 61.997 62.100 0.036 0.000 1.139 224 T CB -0.323 68.565 68.868 0.034 0.000 0.883 224 T HN 0.117 nan 8.240 nan 0.000 0.468 225 L N 3.189 124.446 121.223 0.057 0.000 2.667 225 L HA 0.146 4.486 4.340 0.000 0.000 0.278 225 L C -2.158 174.735 176.870 0.037 0.000 1.217 225 L CA -1.333 53.545 54.840 0.063 0.000 0.935 225 L CB -0.420 41.688 42.059 0.081 0.000 1.193 225 L HN 0.159 nan 8.230 nan 0.000 0.493 226 P HA 0.130 nan 4.420 nan 0.000 0.275 226 P C -0.619 176.602 177.300 -0.132 0.000 1.227 226 P CA -0.334 62.703 63.100 -0.106 0.000 0.781 226 P CB 0.921 32.495 31.700 -0.211 0.000 0.906 227 V N 4.530 124.355 119.914 -0.148 0.000 2.498 227 V HA 0.201 4.321 4.120 0.000 0.000 0.279 227 V C -0.274 175.677 176.094 -0.239 0.000 1.048 227 V CA -0.077 62.184 62.300 -0.065 0.000 0.967 227 V CB -0.372 31.484 31.823 0.055 0.000 0.988 227 V HN 0.407 nan 8.190 nan 0.000 0.473 228 Y N 2.892 123.211 120.300 0.033 0.000 2.377 228 Y HA 0.650 5.200 4.550 -0.000 0.000 0.339 228 Y C 0.002 175.888 175.900 -0.024 0.000 1.011 228 Y CA -0.886 57.217 58.100 0.004 0.000 1.093 228 Y CB 2.065 40.521 38.460 -0.006 0.000 1.201 228 Y HN 0.332 nan 8.280 nan 0.000 0.455 229 V N 4.965 124.923 119.914 0.073 0.000 2.444 229 V HA 0.602 4.722 4.120 0.000 0.000 0.294 229 V C -0.246 175.789 176.094 -0.098 0.000 1.022 229 V CA -0.718 61.543 62.300 -0.065 0.000 0.850 229 V CB 1.221 32.914 31.823 -0.216 0.000 0.992 229 V HN 0.681 nan 8.190 nan 0.000 0.426 230 V N 2.005 121.857 119.914 -0.105 0.000 3.184 230 V HA 1.143 5.263 4.120 0.000 0.000 0.308 230 V C 0.277 176.275 176.094 -0.159 0.000 1.243 230 V CA -0.281 61.943 62.300 -0.126 0.000 1.058 230 V CB 1.177 32.957 31.823 -0.072 0.000 1.183 230 V HN 1.898 nan 8.190 nan 0.000 0.471 231 G N -1.148 107.575 108.800 -0.128 0.000 2.712 231 G HA2 0.240 4.200 3.960 0.000 0.000 0.686 231 G HA3 0.240 4.200 3.960 0.000 0.000 0.686 231 G C 0.593 175.429 174.900 -0.107 0.000 1.321 231 G CA -0.148 44.895 45.100 -0.096 0.000 0.813 231 G HN 2.026 nan 8.290 nan 0.000 0.599 232 G N -0.745 108.061 108.800 0.011 0.000 2.450 232 G HA2 -0.015 3.945 3.960 0.000 0.000 0.220 232 G HA3 -0.015 3.945 3.960 0.000 0.000 0.220 232 G C 1.876 176.814 174.900 0.063 0.000 1.130 232 G CA 2.356 47.544 45.100 0.147 0.000 0.760 232 G HN 1.435 nan 8.290 nan 0.000 0.557 233 T N 1.385 115.898 114.554 -0.068 0.000 2.849 233 T HA 0.005 4.355 4.350 0.000 0.000 0.270 233 T C 2.478 176.920 174.700 -0.430 0.000 1.066 233 T CA 1.276 63.283 62.100 -0.154 0.000 1.130 233 T CB -0.180 68.616 68.868 -0.120 0.000 0.864 233 T HN 0.387 nan 8.240 nan 0.000 0.481 234 A N -0.358 122.089 122.820 -0.623 0.000 2.251 234 A HA 0.198 4.518 4.320 0.000 0.000 0.209 234 A C 1.519 178.929 177.584 -0.290 0.000 1.187 234 A CA -0.023 51.466 52.037 -0.913 0.000 0.823 234 A CB -0.714 17.725 19.000 -0.936 0.000 0.846 234 A HN 0.441 nan 8.150 nan 0.000 0.486 235 Y N -0.648 119.569 120.300 -0.138 0.000 2.465 235 Y HA -0.058 4.492 4.550 -0.000 0.000 0.289 235 Y C 0.939 176.905 175.900 0.111 0.000 1.150 235 Y CA 0.154 58.286 58.100 0.053 0.000 1.293 235 Y CB -0.262 38.248 38.460 0.083 0.000 0.977 235 Y HN 0.294 nan 8.280 nan 0.000 0.556 236 L N 1.341 122.649 121.223 0.141 0.000 2.500 236 L HA 0.060 4.400 4.340 0.000 0.000 0.272 236 L C 0.393 177.393 176.870 0.217 0.000 1.149 236 L CA 0.259 55.078 54.840 -0.035 0.000 0.897 236 L CB -0.145 41.913 42.059 -0.001 0.000 1.178 236 L HN -0.034 nan 8.230 nan 0.000 0.473 237 T N 5.051 119.865 114.554 0.434 0.000 2.778 237 T HA 0.377 4.727 4.350 0.000 0.000 0.282 237 T C 1.161 176.002 174.700 0.234 0.000 0.983 237 T CA 0.719 63.051 62.100 0.386 0.000 1.193 237 T CB 0.019 69.143 68.868 0.427 0.000 0.938 237 T HN 1.043 nan 8.240 nan 0.000 0.523 238 G N 2.604 111.523 108.800 0.197 0.000 2.213 238 G HA2 -0.281 3.679 3.960 0.000 0.000 0.226 238 G HA3 -0.281 3.679 3.960 0.000 0.000 0.226 238 G C 0.671 175.656 174.900 0.143 0.000 0.992 238 G CA 0.136 45.317 45.100 0.134 0.000 0.632 238 G HN 0.667 nan 8.290 nan 0.000 0.511 239 F N 2.146 122.129 119.950 0.056 0.000 2.115 239 F HA -0.094 4.433 4.527 -0.000 0.000 0.300 239 F C 2.720 178.566 175.800 0.077 0.000 1.092 239 F CA 2.834 60.870 58.000 0.060 0.000 1.245 239 F CB -0.188 38.821 39.000 0.015 0.000 0.995 239 F HN 0.274 nan 8.300 nan 0.000 0.481 240 S N -0.263 115.611 115.700 0.290 0.000 2.356 240 S HA -0.207 4.263 4.470 0.000 0.000 0.223 240 S C 2.290 176.958 174.600 0.114 0.000 1.032 240 S CA 1.609 59.930 58.200 0.202 0.000 1.005 240 S CB -0.640 62.639 63.200 0.132 0.000 0.867 240 S HN 0.576 nan 8.310 nan 0.000 0.449 241 E N 1.480 121.717 120.200 0.060 0.000 2.072 241 E HA -0.143 4.207 4.350 0.000 0.000 0.191 241 E C 1.878 178.433 176.600 -0.075 0.000 0.985 241 E CA 1.486 57.884 56.400 -0.004 0.000 0.801 241 E CB -0.839 28.855 29.700 -0.011 0.000 0.750 241 E HN 0.639 nan 8.360 nan 0.000 0.452 242 E N -0.630 119.510 120.200 -0.101 0.000 2.017 242 E HA -0.085 4.265 4.350 0.000 0.000 0.193 242 E C 2.012 178.465 176.600 -0.245 0.000 0.997 242 E CA 1.041 57.293 56.400 -0.247 0.000 0.804 242 E CB -0.605 28.977 29.700 -0.198 0.000 0.757 242 E HN 0.552 nan 8.360 nan 0.000 0.448 243 F N 1.833 121.625 119.950 -0.263 0.000 2.091 243 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 243 F C 2.860 178.630 175.800 -0.050 0.000 1.103 243 F CA 2.033 59.962 58.000 -0.119 0.000 1.228 243 F CB -0.648 38.286 39.000 -0.111 0.000 0.984 243 F HN 0.066 nan 8.300 nan 0.000 0.477 244 S N 0.272 116.054 115.700 0.136 0.000 2.365 244 S HA -0.283 4.187 4.470 0.000 0.000 0.225 244 S C 2.231 176.796 174.600 -0.059 0.000 1.039 244 S CA 2.641 60.875 58.200 0.056 0.000 1.033 244 S CB -1.167 62.058 63.200 0.042 0.000 0.887 244 S HN 0.436 nan 8.310 nan 0.000 0.447 245 R N 0.031 120.436 120.500 -0.158 0.000 2.075 245 R HA 0.138 4.478 4.340 0.000 0.000 0.232 245 R C 2.022 178.205 176.300 -0.196 0.000 1.126 245 R CA 1.749 57.719 56.100 -0.216 0.000 0.963 245 R CB -1.731 28.382 30.300 -0.312 0.000 0.858 245 R HN 0.515 nan 8.270 nan 0.000 0.435 246 F N 0.570 120.422 119.950 -0.163 0.000 2.075 246 F HA -0.038 4.489 4.527 0.000 0.000 0.297 246 F C 2.247 177.906 175.800 -0.234 0.000 1.113 246 F CA 1.164 59.037 58.000 -0.213 0.000 1.218 246 F CB -1.112 37.705 39.000 -0.305 0.000 0.984 246 F HN 0.161 nan 8.300 nan 0.000 0.472 247 L N -0.185 120.975 121.223 -0.106 0.000 2.013 247 L HA -0.046 4.294 4.340 0.000 0.000 0.212 247 L C 2.087 178.925 176.870 -0.054 0.000 1.073 247 L CA 2.406 57.162 54.840 -0.140 0.000 0.753 247 L CB -0.877 41.096 42.059 -0.144 0.000 0.890 247 L HN 0.450 nan 8.230 nan 0.000 0.432 248 G N -1.919 106.858 108.800 -0.038 0.000 2.259 248 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 248 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 248 G C 0.337 175.226 174.900 -0.017 0.000 1.001 248 G CA 0.259 45.344 45.100 -0.025 0.000 0.627 248 G HN 0.575 nan 8.290 nan 0.000 0.501 249 K N -0.048 120.347 120.400 -0.008 0.000 2.346 249 K HA 0.833 5.153 4.320 0.000 0.000 0.238 249 K C -0.220 176.382 176.600 0.005 0.000 1.039 249 K CA -0.207 56.078 56.287 -0.003 0.000 0.861 249 K CB 0.935 33.435 32.500 0.000 0.000 1.278 249 K HN 0.495 nan 8.250 nan 0.000 0.460 250 E N 0.988 121.185 120.200 -0.005 0.000 2.223 250 E HA 0.326 4.676 4.350 0.000 0.000 0.282 250 E C -0.472 176.122 176.600 -0.011 0.000 1.046 250 E CA -0.791 55.607 56.400 -0.004 0.000 0.857 250 E CB 0.718 30.407 29.700 -0.017 0.000 1.055 250 E HN 0.389 nan 8.360 nan 0.000 0.409 251 V N 3.111 123.047 119.914 0.037 0.000 2.785 251 V HA 0.326 4.446 4.120 0.000 0.000 0.300 251 V C 0.258 176.334 176.094 -0.031 0.000 1.062 251 V CA -0.354 61.966 62.300 0.033 0.000 1.029 251 V CB 1.626 33.564 31.823 0.192 0.000 1.024 251 V HN 0.918 nan 8.190 nan 0.000 0.477 252 Q N 1.786 121.522 119.800 -0.107 0.000 2.331 252 Q HA 0.615 4.955 4.340 0.000 0.000 0.267 252 Q C -1.410 174.615 176.000 0.042 0.000 1.006 252 Q CA -0.426 55.351 55.803 -0.044 0.000 0.818 252 Q CB 2.315 30.999 28.738 -0.090 0.000 1.276 252 Q HN 0.585 nan 8.270 nan 0.000 0.450 253 V N 4.367 124.302 119.914 0.035 0.000 2.459 253 V HA 0.466 4.586 4.120 0.000 0.000 0.295 253 V C -2.079 174.013 176.094 -0.004 0.000 1.029 253 V CA -1.542 60.759 62.300 0.001 0.000 0.874 253 V CB 1.367 33.177 31.823 -0.022 0.000 0.985 253 V HN 0.722 nan 8.190 nan 0.000 0.438 254 P HA 0.478 nan 4.420 nan 0.000 0.282 254 P C 1.138 178.377 177.300 -0.102 0.000 1.287 254 P CA -0.277 62.802 63.100 -0.034 0.000 0.792 254 P CB 0.636 32.321 31.700 -0.025 0.000 1.163 255 I N -1.041 119.472 120.570 -0.095 0.000 2.163 255 I HA -0.122 4.048 4.170 0.000 0.000 0.240 255 I C 1.205 177.080 176.117 -0.402 0.000 1.081 255 I CA 1.734 62.913 61.300 -0.202 0.000 1.353 255 I CB -1.402 36.530 38.000 -0.113 0.000 1.054 255 I HN 0.353 nan 8.210 nan 0.000 0.407 256 H N 1.381 120.377 119.070 -0.124 0.000 2.439 256 H HA 0.286 4.842 4.556 -0.000 0.000 0.239 256 H C -1.831 173.286 175.328 -0.351 0.000 1.432 256 H CA -1.521 54.381 56.048 -0.242 0.000 1.373 256 H CB 0.932 30.716 29.762 0.037 0.000 1.463 256 H HN 0.433 nan 8.280 nan 0.000 0.530 257 P HA -0.172 nan 4.420 nan 0.000 0.218 257 P C 1.823 179.013 177.300 -0.183 0.000 1.148 257 P CA 0.476 63.404 63.100 -0.287 0.000 0.822 257 P CB 0.698 32.194 31.700 -0.340 0.000 0.784 258 L N -0.821 120.300 121.223 -0.170 0.000 2.137 258 L HA -0.154 4.186 4.340 0.000 0.000 0.213 258 L C 2.181 179.062 176.870 0.019 0.000 1.085 258 L CA 1.514 56.367 54.840 0.022 0.000 0.760 258 L CB -0.501 41.705 42.059 0.245 0.000 0.893 258 L HN -0.104 nan 8.230 nan 0.000 0.434 259 L N -1.844 119.390 121.223 0.019 0.000 2.592 259 L HA -0.029 4.311 4.340 0.000 0.000 0.227 259 L C 2.102 178.970 176.870 -0.004 0.000 1.127 259 L CA -0.335 54.515 54.840 0.016 0.000 0.884 259 L CB 0.070 42.151 42.059 0.037 0.000 1.065 259 L HN 0.070 nan 8.230 nan 0.000 0.457 260 V N -0.153 119.750 119.914 -0.020 0.000 2.261 260 V HA -0.283 3.837 4.120 0.000 0.000 0.246 260 V C 2.510 178.596 176.094 -0.014 0.000 1.047 260 V CA 2.484 64.769 62.300 -0.024 0.000 1.015 260 V CB -0.581 31.217 31.823 -0.042 0.000 0.642 260 V HN 0.448 nan 8.190 nan 0.000 0.446 261 T N 0.100 114.646 114.554 -0.014 0.000 2.812 261 T HA -0.051 4.299 4.350 0.000 0.000 0.264 261 T C -0.162 174.540 174.700 0.004 0.000 1.042 261 T CA 1.619 63.715 62.100 -0.005 0.000 1.140 261 T CB -1.052 67.810 68.868 -0.011 0.000 0.870 261 T HN 0.431 nan 8.240 nan 0.000 0.445 262 P HA -0.018 nan 4.420 nan 0.000 0.217 262 P C 1.568 178.872 177.300 0.008 0.000 1.150 262 P CA 0.557 63.654 63.100 -0.005 0.000 0.832 262 P CB -0.125 31.562 31.700 -0.022 0.000 0.787 263 L N -0.259 120.967 121.223 0.005 0.000 2.093 263 L HA 0.053 4.393 4.340 0.000 0.000 0.208 263 L C 2.224 179.110 176.870 0.028 0.000 1.085 263 L CA 2.136 56.980 54.840 0.007 0.000 0.755 263 L CB -1.668 40.389 42.059 -0.003 0.000 0.904 263 L HN -0.059 nan 8.230 nan 0.000 0.435 264 G N 0.443 109.268 108.800 0.041 0.000 2.459 264 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 264 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 264 G C 1.561 176.583 174.900 0.203 0.000 1.183 264 G CA 1.213 46.370 45.100 0.095 0.000 0.776 264 G HN 0.430 nan 8.290 nan 0.000 0.552 265 I N 1.790 122.451 120.570 0.152 0.000 2.118 265 I HA -0.255 3.915 4.170 0.000 0.000 0.241 265 I C 3.271 179.511 176.117 0.206 0.000 1.070 265 I CA 1.596 63.001 61.300 0.175 0.000 1.327 265 I CB -1.204 36.830 38.000 0.056 0.000 1.034 265 I HN 0.273 nan 8.210 nan 0.000 0.405 266 A N 1.014 123.897 122.820 0.105 0.000 2.070 266 A HA -0.124 4.196 4.320 0.000 0.000 0.220 266 A C 2.359 179.979 177.584 0.060 0.000 1.159 266 A CA 1.058 53.138 52.037 0.073 0.000 0.656 266 A CB -0.836 18.182 19.000 0.029 0.000 0.800 266 A HN 0.434 nan 8.150 nan 0.000 0.453 267 L N -2.101 119.149 121.223 0.045 0.000 2.189 267 L HA -0.193 4.147 4.340 0.000 0.000 0.214 267 L C 1.934 178.672 176.870 -0.220 0.000 1.097 267 L CA 1.215 55.988 54.840 -0.112 0.000 0.764 267 L CB -0.415 41.517 42.059 -0.212 0.000 0.900 267 L HN 0.465 nan 8.230 nan 0.000 0.436 268 F N -0.599 119.344 119.950 -0.011 0.000 2.789 268 F HA 0.149 4.676 4.527 0.000 0.000 0.300 268 F C 1.871 177.668 175.800 -0.006 0.000 1.132 268 F CA -0.093 57.900 58.000 -0.011 0.000 1.404 268 F CB -0.490 38.501 39.000 -0.015 0.000 1.114 268 F HN -0.041 nan 8.300 nan 0.000 0.584 269 G N 0.000 108.876 108.800 0.127 0.000 5.446 269 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 269 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 269 G CA 0.000 45.151 45.100 0.086 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925